MassBank Record: IA000117



 TXB3; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000117
RECORD_TITLE: TXB3; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1-
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 40.0 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 40.0 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]1-
PK$SPLASH: splash10-014i-0900000000-a8a65f0d5789c3e66db4 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 69.03435238924894 69.034 69.0342 2.207445714388017 125.09719917990945 125.097 125.0971 0.792823410362839 151.11284429376775 151.113 151.1126 1.6166340051684323 169.087045842951 169.087 169.0869 0.8625325260568978 177.0921062122692 177.092 177.0919 1.16443648278942 195.10264032537287 195.102 195.1024 1.2317909614673932 287.16534701260656 287.165 287.1652 0.5119443668905146 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 69.03435238924894 135972.47545454546 48 125.09719917990945 482521.7199999999 172 151.11284429376775 226763.75454545458 81 169.087045842951 2788423.1727272724 999 177.0921062122692 200625.52636363637 71 195.10264032537287 594949.2400000001 212 287.16534701260656 8863.635636363637 3 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)