ACCESSION: MSBNK-ISAS_Dortmund-IA000349
RECORD_TITLE: 12-HHTrE; 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_1min0089.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HHTrE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₇H₂₈O₃
CH$EXACT_MASS: 280.20384
CH$SMILES: CCCCCC(O)\C=C\C=C\C\C=C\CCCC(O)=O
CH$IUPAC: InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+
CH$LINK: CHEBI CHEBI:72783
CH$LINK: LIPIDMAPS LMFA01050195
CH$LINK: INCHIKEY KUKJHGXXZWHSBG-GMPNNLDHSA-N
CH$LINK: PUBCHEM CID:5312765

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$FOCUSED_ION: BASE_PEAK 279.196594238281
MS$FOCUSED_ION: PRECURSOR_M/Z 279.196594238281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0490000000-5ed531893d2f8589fc0b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01316407257411 59.013 59.0133 -2.3033354496724217
  113.09711934116143 113.097 113.0971 0.1710137699412509
  135.11767542534517 135.118 135.1179 -1.6620644253421168
  163.1490988257975 163.149 163.1491 -0.007197113005504334
  179.10733850459766 179.108 179.1077 -2.018313016837413
  189.16432125411112 189.165 189.1648 -2.530840245589708
  217.1959119194238 217.196 217.1959 0.054878677698120194
  235.2054805132939 235.207 235.2066 -4.759588829999582
  261.18555774781464 261.186 261.1858 -0.9275090197857061
  279.1962581913878 precursor 279.196568414909 -1.1111294201638195
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01316407257411 1446.2627866666664 70
  113.09711934116143 885.8459 43
  135.11767542534517 5063.2027 236
  163.1490988257975 935.5538666666666 45
  179.10733850459766 9749.9135 460
  189.16432125411112 689.9225666666666 33
  217.1959119194238 3783.442466666667 178
  235.2054805132939 519.36676 24
  261.18555774781464 6674.795666666666 322
  279.1962581913878 20873.660428571427 999
//