ACCESSION: MSBNK-ISAS_Dortmund-IA000481
RECORD_TITLE: TXB2-[d4]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0071.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: TXB2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H34O6
CH$EXACT_MASS: 370.23554
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI
CHEBI:28728
CH$LINK: LIPIDMAPS
LMFA03030002
CH$LINK: INCHIKEY
XNRNNGPBEPRNAR-JQBLCGNGSA-N
CH$LINK: PUBCHEM
CID:5283137
AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A
MS$FOCUSED_ION: BASE_PEAK 373.253387451172
MS$FOCUSED_ION: PRECURSOR_M/Z 373.253387451172
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00dj-0901000000-6d8ae338bc55f49f109c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
129.12166942549464 129.122 129.1223 -4.8835445569896
155.13777939214688 155.138 155.1379 -0.7774235252008852
173.11214347330014 173.112 173.1119 1.406450395062786
181.11720438176886 181.117 181.1172 0.024193002278181552
199.12799229689213 199.128 199.1277 1.4678866482301647
293.2064954293998 293.206 293.2059 2.030755178606342
311.2165741771674 311.217 311.2166 -0.082973828003351
329.2273025324444 329.227 329.2271 0.6151754954769159
355.24171647822885 355.243 355.2427 -2.7685910819873905
373.25393644562814 precursor 373.253369490909 1.5189540550194447
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
129.12166942549464 224.08914 9
155.13777939214688 193.75571133333332 7
173.11214347330014 24393.760142857143 999
181.11720438176886 661.249642 27
199.12799229689213 19683.97 806
293.2064954293998 1566.321285714286 64
311.2165741771674 1167.53714 48
329.2273025324444 2666.7544166666667 107
355.24171647822885 432.5509633333333 17
373.25393644562814 5054.252116666667 207
//
