ACCESSION: MSBNK-ISAS_Dortmund-IA000451
RECORD_TITLE: 15-HEPE; 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_1min0208.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+
CH$LINK: CHEBI CHEBI:72627
CH$LINK: LIPIDMAPS LMFA03070032
CH$LINK: INCHIKEY WLKCSMCLEKGITB-XWJJKCKWSA-N
CH$LINK: PUBCHEM CID:16061131

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$FOCUSED_ION: BASE_PEAK 317.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 317.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0197000000-3d7a796b24e9248df440
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  121.10227490764787 121.102 121.1024 -1.0329469286770967
  147.1181889380289 147.118 147.118 1.2842618097195306
  175.14915884019274 175.149 175.1493 -0.8059398882052206
  219.13846237778128 219.139 219.1392 -3.365998500966142
  248.14171235702014 248.142 248.1419 -0.7561922426069435
  255.21164208793016 255.212 255.2119 -1.0105801094566702
  299.2014192167843 299.202 299.2017 -0.9384412445335839
  317.2117881784215 precursor 317.212218484909 -1.3565255762165784
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.10227490764787 376.39187 28
  147.1181889380289 520.2038266666667 36
  175.14915884019274 1904.6827 131
  219.13846237778128 6558.7373 484
  248.14171235702014 1618.9947350000002 123
  255.21164208793016 3955.2877000000003 275
  299.2014192167843 4355.45354 325
  317.2117881784215 13423.417000000001 999
//