From e82ff598bb175ed7d7cebfd11c56e9b1bb64b22a Mon Sep 17 00:00:00 2001 From: Joshua Klein <mobiusklein@gmail.com> Date: Fri, 30 Aug 2024 11:25:06 -0400 Subject: [PATCH] fix examples with validator --- examples/SpectraST/fetal_brain_tiny.mzlib.txt | 40 +- .../human_serum.head.spectronaut.mzlib.txt | 660 ++++++++++++++++-- 2 files changed, 617 insertions(+), 83 deletions(-) diff --git a/examples/SpectraST/fetal_brain_tiny.mzlib.txt b/examples/SpectraST/fetal_brain_tiny.mzlib.txt index e6d2c41..5f65f48 100644 --- a/examples/SpectraST/fetal_brain_tiny.mzlib.txt +++ b/examples/SpectraST/fetal_brain_tiny.mzlib.txt @@ -1,8 +1,8 @@ <mzSpecLib 1.0> +MS:1003190|library version=1.0 MS:1003187|library identifier=mzspec:PXL000001:fetal_brain_tiny MS:1003188|library name=fetal_brain_tiny MS:1003189|library description=A small example MS/MS raw spectral library of 5 human fetal brain peptides -MS:1003190|library version=1.0 MS:1001017|release date=2023-05-04T00:00:00 [1]MS:1003207|library creation software=MS:1001477|SpectraST [1]MS:1003200|software version=6.0 @@ -49,7 +49,7 @@ MS:1003059|number of peaks=239 [3]MS:1003276|other attribute value=570 <Analyte=1> -MS:1003270|proforma peptidoform ion notation=FAC[Carbamidomethyl]HSASLTVR/3 +MS:1003270|proforma peptidoform ion notation=FAC[Carbamidomethyl]HSASLTVR/3 MS:1000041|charge state=3 MS:1003043|number of residues=11 MS:1003243|adduct ion mass=1250.6299 @@ -355,7 +355,7 @@ MS:1003288|number of unassigned peaks=131 MS:1003080|top 20 peak unassigned intensity fraction=0.29 MS:1003079|total unassigned intensity fraction=0.21 [1]MS:1003209|monoisotopic m/z deviation=-0.0004 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.767 MS:1002357|PSM-level probability=1.0 @@ -680,7 +680,7 @@ MS:1003288|number of unassigned peaks=162 MS:1003080|top 20 peak unassigned intensity fraction=0.59 MS:1003079|total unassigned intensity fraction=0.23 [1]MS:1003209|monoisotopic m/z deviation=-0.0009 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=2.624 MS:1002357|PSM-level probability=1.0 @@ -1060,7 +1060,7 @@ MS:1003288|number of unassigned peaks=259 MS:1003080|top 20 peak unassigned intensity fraction=0.51 MS:1003079|total unassigned intensity fraction=0.21 [1]MS:1003209|monoisotopic m/z deviation=0.4904 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=2.142 MS:1002357|PSM-level probability=0.9958 @@ -1584,7 +1584,7 @@ MS:1003288|number of unassigned peaks=142 MS:1003080|top 20 peak unassigned intensity fraction=0.57 MS:1003079|total unassigned intensity fraction=0.25 [1]MS:1003209|monoisotopic m/z deviation=0.4906 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=1.894 MS:1002357|PSM-level probability=0.9846 @@ -1884,7 +1884,7 @@ MS:1003288|number of unassigned peaks=252 MS:1003080|top 20 peak unassigned intensity fraction=0.54 MS:1003079|total unassigned intensity fraction=0.36 [1]MS:1003209|monoisotopic m/z deviation=0.4910 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=1.894 MS:1002357|PSM-level probability=0.9925 @@ -2321,7 +2321,7 @@ MS:1003288|number of unassigned peaks=62 MS:1003080|top 20 peak unassigned intensity fraction=0.17 MS:1003079|total unassigned intensity fraction=0.09 [1]MS:1003209|monoisotopic m/z deviation=-0.0010 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.565 MS:1002357|PSM-level probability=1.0 @@ -2840,7 +2840,7 @@ MS:1003288|number of unassigned peaks=77 MS:1003080|top 20 peak unassigned intensity fraction=0.18 MS:1003079|total unassigned intensity fraction=0.09 [1]MS:1003209|monoisotopic m/z deviation=-0.0016 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.649 MS:1002357|PSM-level probability=1.0 @@ -3135,7 +3135,7 @@ MS:1003290|number of unassigned peaks among top 20 peaks=3 MS:1003288|number of unassigned peaks=76 MS:1003080|top 20 peak unassigned intensity fraction=0.19 MS:1003079|total unassigned intensity fraction=0.1 -1003209|monoisotopic m/z deviation=-0.0002 +1003209|monoisotopic m/z deviation=-0.0002 MS:1002252|Comet:xcorr=3.726 MS:1002357|PSM-level probability=1.0 @@ -3388,7 +3388,7 @@ MS:1003288|number of unassigned peaks=51 MS:1003080|top 20 peak unassigned intensity fraction=0.19 MS:1003079|total unassigned intensity fraction=0.11 [1]MS:1003209|monoisotopic m/z deviation=-0.0007 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.654 MS:1002357|PSM-level probability=1.0 @@ -3579,7 +3579,7 @@ MS:1003288|number of unassigned peaks=70 MS:1003080|top 20 peak unassigned intensity fraction=0.21 MS:1003079|total unassigned intensity fraction=0.19 [1]MS:1003209|monoisotopic m/z deviation=-0.0012 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.195 MS:1002357|PSM-level probability=1.0 @@ -3763,7 +3763,7 @@ MS:1003288|number of unassigned peaks=74 MS:1003080|top 20 peak unassigned intensity fraction=0.16 MS:1003079|total unassigned intensity fraction=0.21 [1]MS:1003209|monoisotopic m/z deviation=-0.0004 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.217 MS:1002357|PSM-level probability=1.0 @@ -3954,7 +3954,7 @@ MS:1003288|number of unassigned peaks=78 MS:1003080|top 20 peak unassigned intensity fraction=0.18 MS:1003079|total unassigned intensity fraction=0.19 [1]MS:1003209|monoisotopic m/z deviation=-0.0013 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=3.114 MS:1002357|PSM-level probability=0.9999 @@ -4158,7 +4158,7 @@ MS:1003288|number of unassigned peaks=54 MS:1003080|top 20 peak unassigned intensity fraction=0.18 MS:1003079|total unassigned intensity fraction=0.22 [1]MS:1003209|monoisotopic m/z deviation=-0.0002 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=2.583 MS:1002357|PSM-level probability=0.9787 @@ -4312,7 +4312,7 @@ MS:1003288|number of unassigned peaks=52 MS:1003080|top 20 peak unassigned intensity fraction=0.22 MS:1003079|total unassigned intensity fraction=0.34 [1]MS:1003209|monoisotopic m/z deviation=-0.0012 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=2.226 MS:1002357|PSM-level probability=0.9798 @@ -4449,7 +4449,7 @@ MS:1003288|number of unassigned peaks=150 MS:1003080|top 20 peak unassigned intensity fraction=0.53 MS:1003079|total unassigned intensity fraction=0.3 [1]MS:1003209|monoisotopic m/z deviation=-0.0018 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=1.696 MS:1002357|PSM-level probability=0.9734 @@ -4701,7 +4701,7 @@ MS:1003288|number of unassigned peaks=84 MS:1003080|top 20 peak unassigned intensity fraction=0.53 MS:1003079|total unassigned intensity fraction=0.23 [1]MS:1003209|monoisotopic m/z deviation=-0.0010 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=1.678 MS:1002357|PSM-level probability=0.9861 @@ -4882,7 +4882,7 @@ MS:1003288|number of unassigned peaks=77 MS:1003080|top 20 peak unassigned intensity fraction=0.53 MS:1003079|total unassigned intensity fraction=0.23 [1]MS:1003209|monoisotopic m/z deviation=-0.0015 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=1.747 MS:1002357|PSM-level probability=0.9953 @@ -5251,7 +5251,7 @@ MS:1003288|number of unassigned peaks=60 MS:1003080|top 20 peak unassigned intensity fraction=0.69 MS:1003079|total unassigned intensity fraction=0.51 [1]MS:1003209|monoisotopic m/z deviation=-0.0014 -[1]UO:0000000|unit=MS:1000040|m/z +[1]UO:0000000|unit=MS:1000040|m/z MS:1002252|Comet:xcorr=1.455 MS:1002357|PSM-level probability=0.9171 diff --git a/examples/Spectronaut/human_serum.head.spectronaut.mzlib.txt b/examples/Spectronaut/human_serum.head.spectronaut.mzlib.txt index 074423c..b3d8523 100644 --- a/examples/Spectronaut/human_serum.head.spectronaut.mzlib.txt +++ b/examples/Spectronaut/human_serum.head.spectronaut.mzlib.txt @@ -1,5 +1,6 @@ <mzSpecLib 1.0> -MS:1003188|library name=human_serum.head.spectronaut +MS:1003186|library format version=1.0 +MS:1003188|library name=human_serum.spectronaut MS:1003207|library creation software=MS:1001327|Spectronaut <AttributeSet Spectrum=all> <AttributeSet Analyte=all> @@ -21,7 +22,7 @@ MS:1000896|normalized retention time=28.658491 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=6 <Analyte=1> MS:1000888|stripped peptide sequence=AQIPILR @@ -31,7 +32,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P04114 [1]MS:1000886|protein name=APOB_HUMAN [1]MS:1001088|protein description=Apolipoprotein B-100 -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -66,7 +67,7 @@ MS:1000896|normalized retention time=46.12812 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=13 <Analyte=1> MS:1000888|stripped peptide sequence=AGVLFGMSDR @@ -76,7 +77,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P09172 [1]MS:1000886|protein name=DOPO_HUMAN [1]MS:1001088|protein description=Dopamine beta-hydroxylase -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -118,7 +119,7 @@ MS:1000896|normalized retention time=13.850179 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=19 <Analyte=1> MS:1000888|stripped peptide sequence=DEDNNLLTEK @@ -128,7 +129,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P09486 [1]MS:1000886|protein name=SPRC_HUMAN [1]MS:1001088|protein description=SPARC -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -176,7 +177,7 @@ MS:1000896|normalized retention time=62.688942 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=14 <Analyte=1> MS:1000888|stripped peptide sequence=GWVTDGFSSLK @@ -186,7 +187,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P02656 [1]MS:1000886|protein name=APOC3_HUMAN [1]MS:1001088|protein description=Apolipoprotein C-III -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -229,7 +230,7 @@ MS:1000896|normalized retention time=39.73143 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=22 <Analyte=1> MS:1000888|stripped peptide sequence=VTSIQDWVQK @@ -239,7 +240,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P00738 [1]MS:1000886|protein name=HPT_HUMAN [1]MS:1001088|protein description=Haptoglobin -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -290,7 +291,7 @@ MS:1000896|normalized retention time=-14.638051 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=15 <Analyte=1> MS:1000888|stripped peptide sequence=QELSEAEQATR @@ -300,7 +301,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P01024 [1]MS:1000886|protein name=CO3_HUMAN [1]MS:1001088|protein description=Complement C3 -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -344,7 +345,7 @@ MS:1000896|normalized retention time=5.3526073 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=9 <Analyte=1> MS:1000888|stripped peptide sequence=EEGTDLEVTANR @@ -354,7 +355,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P20742 [1]MS:1000886|protein name=PZP_HUMAN [1]MS:1001088|protein description=Pregnancy zone protein -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -392,7 +393,7 @@ MS:1000896|normalized retention time=-1.2823446 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=17 <Analyte=1> MS:1000888|stripped peptide sequence=CEEDEEFTCR @@ -402,7 +403,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P00747 [1]MS:1000886|protein name=PLMN_HUMAN [1]MS:1001088|protein description=Plasminogen -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -448,7 +449,7 @@ MS:1000896|normalized retention time=-26.474043 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= +[5]MS:1003276|other attribute value=None MS:1003059|number of peaks=29 <Analyte=1> MS:1000888|stripped peptide sequence=KQELSEAEQATR @@ -458,7 +459,7 @@ MS:1000041|charge state=2 [1]MS:1000885|protein accession=P01024 [1]MS:1000886|protein name=CO3_HUMAN [1]MS:1001088|protein description=Complement C3 -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -500,33 +501,33 @@ MS:1000041|charge state=2 330.177196 1.6216956 y3-NH3/0.0 <Spectrum=10> -MS:1003061|library spectrum name=KQELSEAEQATR/2 -MS:1003208|experimental precursor monoisotopic m/z=695.3520622 +MS:1003061|library spectrum name=ASVSVTAEDEGTQR/2 +MS:1003208|experimental precursor monoisotopic m/z=725.3444341 MS:1003203|constituent spectrum file=file:///IK_221028_C19_lib2_01 MS:1003072|spectrum origin type=MS:1003073|observed spectrum [1]MS:1003275|other attribute name=LabeledPeptide -[1]MS:1003276|other attribute value=_KQELSEAEQATR_ -MS:1002476|ion mobility drift time=0.9663669 +[1]MS:1003276|other attribute value=_ASVSVTAEDEGTQR_ +MS:1002476|ion mobility drift time=0.984491 MS:1001581|FAIMS compensation voltage=-40.0 -MS:1000896|normalized retention time=-26.474043 +MS:1000896|normalized retention time=-11.899207 [2]MS:1003275|other attribute name=ExcludeFromAssay [2]MS:1003276|other attribute value=True [3]MS:1003275|other attribute name=BGSInferenceId -[3]MS:1003276|other attribute value=P01024 +[3]MS:1003276|other attribute value=P05362 [4]MS:1003275|other attribute name=AllowForNormalization [4]MS:1003276|other attribute value=True [5]MS:1003275|other attribute name=Workflow -[5]MS:1003276|other attribute value= -MS:1003059|number of peaks=28 +[5]MS:1003276|other attribute value=None +MS:1003059|number of peaks=16 <Analyte=1> -MS:1000888|stripped peptide sequence=KQELSEAEQATR -MS:1003169|proforma peptidoform sequence=KQELSEAEQATR -MS:1001117|theoretical mass=1388.6895714149998 +MS:1000888|stripped peptide sequence=ASVSVTAEDEGTQR +MS:1003169|proforma peptidoform sequence=ASVSVTAEDEGTQR +MS:1001117|theoretical mass=1448.67431527368 MS:1000041|charge state=2 -[1]MS:1000885|protein accession=P01024 -[1]MS:1000886|protein name=CO3_HUMAN -[1]MS:1001088|protein description=Complement C3 -[2]MS:1001467|taxonomy: NCBI TaxID=NCBITaxon:9606|Homo sapiens +[1]MS:1000885|protein accession=P05362 +[1]MS:1000886|protein name=ICAM1_HUMAN +[1]MS:1001088|protein description=Intercellular adhesion molecule 1 +[2]MS:1001467|taxonomy: NCBI TaxID=9606 [2]MS:1001469|taxonomy: scientific name=Homo sapiens [3]MS:1003275|other attribute name=IsProteotypic [3]MS:1003276|other attribute value=True @@ -535,34 +536,567 @@ MS:1000041|charge state=2 [5]MS:1003275|other attribute name=Database [5]MS:1003276|other attribute value=sp [6]MS:1003275|other attribute name=ProteinGroups -[6]MS:1003276|other attribute value=P01024 +[6]MS:1003276|other attribute value=P05362 <Peaks> -347.2037444 3.2926106 y3/0.0 -499.2874741 6.734219 b4/0.0 -475.2623219 14.221682 y4/0.0 -586.3195025 1.5547751 b5/0.0 -604.304915 12.158777 y5/0.0 -715.3620955 3.230758 b6/0.0 -675.3420288 25.758886 y6/0.0 -786.3992093 1.9753934 b7/0.0 -804.3846219 22.087849 y7/0.0 -915.4418024 1.8401791 b8/0.0 -458.2245394 1.6086894 b8^2/0.0 -891.4166503 74.71736 y8/0.0 -1004.500714 54.28254 y9/0.0 -1114.537494 1.0495659 b10/0.0 -1133.543307 100.0 y10/0.0 -1261.601885 24.588951 y11/0.0 -631.3045807 2.1570513 y11^2/0.0 -368.1928453 3.4925315 b3-H2O/0.0 -369.1768617 2.9452903 b3-NH3/0.0 -481.2769092 1.0290943 b4-H2O/0.0 -458.2357735 1.8126523 y4-NH3/0.0 -873.4060855 2.0101676 y8-H2O/0.0 -1115.532743 6.641937 y10-H2O/0.0 -622.2992983 6.5424037 y11-H2O^2/0.0 -1243.59132 3.3419182 y11-H2O/0.0 -1244.575336 10.56645 y11-NH3/0.0 -482.2609257 1.1637812 b4-NH3/0.0 -330.177196 1.6216956 y3-NH3/0.0 +258.1448326 5.3574996 b3/0.0 +404.2252081 1.4013879 y3/0.0 +345.176861 8.320149 b4/0.0 +461.2466719 10.5995035 y4/0.0 +590.289265 19.390366 y5/0.0 +545.2929534 1.5058098 b6/0.0 +705.316208 14.620061 y6/0.0 +834.3588011 25.243738 y7/0.0 +905.3959149 42.082695 y8/0.0 +1006.443593 100.0 y9/0.0 +1105.512007 20.65998 y10/0.0 +240.1342678 21.612549 b3-H2O/0.0 +327.1662962 29.484102 b4-H2O/0.0 +687.3056432 1.9347188 y6-H2O/0.0 +988.4330285 3.368437 y9-H2O/0.0 +1192.544036 37.44951 y11/0.0 + +<Spectrum=11> +MS:1003061|library spectrum name=VTFQLTYEEVLK/2 +MS:1003208|experimental precursor monoisotopic m/z=735.3979497 +MS:1003203|constituent spectrum file=file:///IK_221028_C19_lib2_01 +MS:1003072|spectrum origin type=MS:1003073|observed spectrum +[1]MS:1003275|other 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