MassBank Record: IA000116



 TXB3; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000116
RECORD_TITLE: TXB3; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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 30.0 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$SPLASH: splash10-014i-0900000000-8e3da8c3d704c7e1f8e2 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 69.03434059836648 69.034 69.0342 2.036648016183556 125.09721513227983 125.097 125.0971 0.9203433159683466 151.11284013227984 151.113 151.1126 1.5890950181737251 169.08703197132456 169.087 169.0869 0.7804940806157987 177.0920978892933 177.092 177.0919 1.1174384221651186 195.1026181307706 195.102 195.1024 1.1180322261943914 287.1653331409801 287.165 287.1652 0.4636389788405191 323.1859436035156 323.186 323.186 -0.17450163173413105 367.21331787109375 precursor 367.212612444909 1.9210292916381997 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 69.03434059836648 39865.04327272728 9 125.09721513227983 179541.4027272727 41 151.11284013227984 156375.68636363634 36 169.08703197132456 4283250.863636363 999 177.0920978892933 270927.47363636363 63 195.1026181307706 1816732.8727272728 423 287.1653331409801 69021.53672727272 16 323.1859436035156 2743.2524 0 367.21331787109375 2911.84715 0 //

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)