ACCESSION: MSBNK-ISAS_Dortmund-IA000463
RECORD_TITLE: 14(15)-EET-[d11]; 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_1min0101.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-
CH$LINK: CHEBI CHEBI:34157
CH$LINK: LIPIDMAPS LMFA03080005
CH$LINK: INCHIKEY JBSCUHKPLGKXKH-ILYOTBPNSA-N
CH$LINK: PUBCHEM CID:5283205

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$FOCUSED_ION: BASE_PEAK 330.296905517578
MS$FOCUSED_ION: PRECURSOR_M/Z 330.296905517578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0139000000-4c7d45a38a25ccc73498
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348888286385 59.013 59.0133 3.2006829620723294
  124.16623655263747 124.166 124.1661 1.0997578039559956
  150.1814869142101 150.182 150.1817 -1.41885322851568
  175.14906040596213 175.149 175.149 0.3448832829006203
  214.24884436307738 214.250 214.2495 -3.0601561388388796
  219.1388683286808 219.139 219.1388 0.3118054894843401
  268.2959086745949 268.296 268.2963 -1.458556845860061
  286.30719287830476 286.307 286.3068 1.3722283394660788
  312.286404729482 312.286 312.2862 0.6555828658735647
  330.2964007821112 precursor 330.296912738909 -1.5499896546525653
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348888286385 934.29813 40
  124.16623655263747 838.7954666666666 36
  150.1814869142101 381.9107 17
  175.14906040596213 3111.7106166666667 132
  214.24884436307738 863.9111933333332 37
  219.1388683286808 6153.609385714285 269
  268.2959086745949 4448.348128571429 194
  286.30719287830476 809.8339 34
  312.286404729482 6192.438999999999 270
  330.2964007821112 22775.977857142854 998
//