ACCESSION: MSBNK-ISAS_Dortmund-IA000115
RECORD_TITLE: TXB3; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 QExHF03_NM_0001323.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: TXB3
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C20H32O6
CH$EXACT_MASS: 368.21989
CH$SMILES: CC\C=C/C[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI
CHEBI:84444
CH$LINK: LIPIDMAPS
LMFA03030006
CH$LINK: INCHIKEY
OYPPJMLKAYYWHH-NXJDUNGTSA-N
CH$LINK: PUBCHEM
CID:5283140
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 367.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2126
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014j-0900000000-22f9e193aac39ae69c2e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
69.03449630737305 69.034 69.0342 4.292182324824814
125.097280328924 125.097 125.0971 1.4415116258343337
151.11278464577416 151.113 151.1126 1.2219085249109647
169.08701809969816 169.087 169.0869 0.6984556351746998
177.09209234064275 177.092 177.0919 1.0861063817489178
195.1026042591442 195.102 195.1024 1.0469330166487658
287.1652304909446 287.165 287.1652 0.10617910727055291
323.1861960671165 323.186 323.186 0.6066695850025864
349.20172396573156 349.202 349.2021 -1.076838508242041
367.2122996937145 precursor 367.212612444909 -0.8516896857474575
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
69.03449630737305 3432.1172500000002 0
125.097280328924 20093.47936363636 4
151.11278464577416 23991.36309090909 5
169.08701809969816 4322162.154545455 999
177.09209234064275 119957.2319090909 27
195.1026042591442 2892832.790909091 668
287.1652304909446 125639.88181818182 29
323.1861960671165 151278.0527272727 34
349.20172396573156 12377.288909090908 2
367.2122996937145 145807.27818181817 33
//
