ACCESSION: MSBNK-ISAS_Dortmund-IA000487
RECORD_TITLE: 12-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_1min0085.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CHEBI CHEBI:88345
CH$LINK: LIPIDMAPS LMFA03070008
CH$LINK: INCHIKEY MCRJLMXYVFDXLS-UOLHMMFFSA-N
CH$LINK: PUBCHEM CID:5283191

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$SPLASH: splash10-014i-0549000000-e98607469f03175026a9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345205748582 59.013 59.0133 2.5766646809604863
  107.08664090836777 107.087 107.0866 0.3820120141623223
  135.1176175702962 135.118 135.1179 -2.0902463981061143
  163.1127414752632 163.113 163.1127 0.25427365995349877
  179.107523519471 179.108 179.1077 -0.9853318925235468
  208.1101668359684 208.110 208.1104 -1.1203862546652494
  255.2115055190133 255.212 255.2117 -0.7620378953049814
  273.2230511871122 273.222 273.2224 2.3833591690347156
  299.20187883627335 299.201 299.2014 1.600381125896601
  317.2120412661634 precursor 317.212218484909 -0.5586756601156552
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345205748582 770.25465 27
  107.08664090836777 450.17870999999997 15
  135.1176175702962 2172.8709 76
  163.1127414752632 1087.754782 37
  179.107523519471 12169.186642857143 427
  208.1101668359684 4079.1092800000006 143
  255.2115055190133 4649.555385714286 163
  273.2230511871122 808.4489149999999 27
  299.20187883627335 4912.751433333334 173
  317.2120412661634 28479.107428571424 999
//