ACCESSION: MSBNK-ISAS_Dortmund-IA000410
RECORD_TITLE: TXB1; LC-ESI-QTOF; MS2; CE: 20.0; 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_1min0155.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: TXB1
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₆O₆
CH$EXACT_MASS: 372.25119
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI CHEBI:73994
CH$LINK: INCHIKEY JSDWWNLTJCCSAV-VZBVYBAISA-N
CH$LINK: PUBCHEM CID:71668258

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 371.243896484375
MS$FOCUSED_ION: PRECURSOR_M/Z 371.243896484375
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-849dcb4db92cabe52136
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  127.11235454821907 127.113 127.1128 -3.5043817846776273
  171.10241970592512 171.103 171.1025 -0.46927470296923496
  193.12291575161512 193.123 193.1233 -1.9896531639409554
  197.11851094039824 197.118 197.1182 1.5774311973521444
  291.1957991989313 291.197 291.1966 -2.750035779023781
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  127.11235454821907 151.309735 9
  171.10241970592512 14533.75 999
  193.12291575161512 487.3272666666667 34
  197.11851094039824 6229.540166666666 423
  291.1957991989313 922.4737766666667 63
//