ACCESSION: MSBNK-ISAS_Dortmund-IA000150
RECORD_TITLE: 12-HHTrE; LC-ESI-QFT; MS2; CE: 40.0; 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_0001347.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 279.1966
MS$FOCUSED_ION: PRECURSOR_M/Z 279.1966
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0bti-6940000000-ea52999c8bf1db93909c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348338407629 59.013 59.0133 3.107504177630924
  113.09723977481617 113.097 113.0971 1.2358832912510487
  135.11800070369944 135.118 135.1179 0.7453024318528582
  163.14929288976333 163.149 163.1491 1.1822913109724584
  179.1077611586627 179.108 179.1077 0.34146305652794257
  189.16485146915213 189.165 189.1648 0.272086308341437
  217.19613557703354 217.196 217.1959 1.0846292842229532
  235.20674223058364 235.207 235.2066 0.6047049004191603
  261.1858825683594 261.186 261.1858 0.3161288224819744
  279.19651525160845 precursor 279.196568414909 -0.19041530790002292
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348338407629 2069246.7770588235 998
  113.09723977481617 538485.7635294115 259
  135.11800070369944 370515.87764705875 178
  163.14929288976333 522222.09411764704 251
  179.1077611586627 424864.4117647059 204
  189.16485146915213 1179084.270588235 569
  217.19613557703354 822689.9829411764 397
  235.20674223058364 62112.20694117647 29
  261.1858825683594 606881.2876470587 293
  279.19651525160845 165679.18347058826 79
//