ACCESSION: MSBNK-ISAS_Dortmund-IA000041
RECORD_TITLE: 9-HEPE; LC-ESI-QFT; MS2; CE: 30.0; 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_0001279.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+
CH$LINK: CHEBI CHEBI:89570
CH$LINK: LIPIDMAPS LMFA03070029
CH$LINK: INCHIKEY OXOPDAZWPWFJEW-IMCWFPBLSA-N
CH$LINK: PUBCHEM CID:16061129

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-6911000000-bf406f7ab334d99da5bd
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013454886043775 59.013 59.0133 2.624595536463817
  69.03430310417625 69.034 69.0342 1.4935231558032824
  123.08151110480813 123.082 123.0816 -0.72224598851798
  139.07640075683594 139.076 139.0764 0.005441871739671246
  149.13345426671646 149.133 149.1334 0.36388036789593675
  167.0712729061351 167.071 167.0713 -0.16216947433591816
  177.12839014389937 177.128 177.1284 -0.05564381907454597
  255.21169146369485 255.212 255.2117 -0.03344793814158062
  299.20141422047334 299.201 299.2014 0.04752809768712699
  317.2118404612822 precursor 317.212218484909 -1.1917057565565192
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013454886043775 491510.27588235296 183
  69.03430310417625 2675663.0000000005 999
  123.08151110480813 1285136.3588235297 479
  139.07640075683594 434659.0282352941 162
  149.13345426671646 1177035.905882353 439
  167.0712729061351 1006306.335882353 376
  177.12839014389937 285037.4282352942 106
  255.21169146369485 670229.0270588234 250
  299.20141422047334 187468.46117647062 69
  317.2118404612822 696201.3311764706 260
//