ACCESSION: MSBNK-ISAS_Dortmund-IA000388
RECORD_TITLE: 5-HETE-[d8]; 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_1min0215.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HETE-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:60943
CH$LINK: LIPIDMAPS LMFA03060084
CH$LINK: INCHIKEY KGIJOOYOSFUGPC-XTDASVJISA-N
CH$LINK: PUBCHEM CID:9862886

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$FOCUSED_ION: BASE_PEAK 327.278106689453
MS$FOCUSED_ION: PRECURSOR_M/Z 327.278106689453
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0690-0429000000-0c069b1b8daadbc9f184
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01357793469406 59.014 59.0135 1.3206248410460792
  116.04633510340594 116.047 116.0465 -1.4209527565333557
  210.22432438770753 210.225 210.2246 -1.3110373024612616
  265.2776480109977 265.278 265.2777 -0.19597954232269554
  309.2673354276108 309.268 309.2675 -0.5321360606548836
  327.2778765954918 precursor 327.278082506909 -0.6291634795567143
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01357793469406 1763.2648666666666 128
  116.04633510340594 11536.60375 816
  210.22432438770753 1441.3567200000002 118
  265.2776480109977 3737.0290142857148 292
  309.2673354276108 8479.328683333333 634
  327.2778765954918 12859.998428571429 998
//