ACCESSION: MSBNK-ISAS_Dortmund-IA000488
RECORD_TITLE: 12-HEPE; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0a70-0941000000-ca8b555dd917fc0e0f9e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  107.08651748291673 107.087 107.0866 -0.770564041357438
  135.1180203131183 135.118 135.1179 0.8904306411154083
  163.112526728631 163.113 163.1127 -1.0622800615937886
  179.10751613556553 179.108 179.1077 -1.026557956308329
  208.10982672200572 208.110 208.1104 -2.754682102688388
  255.21156991566554 255.212 255.2117 -0.509711484420868
  273.22140728949876 273.222 273.2224 -3.6333422928519443
  299.2017873755184 299.201 299.2014 1.2946982146958574
  317.21281109260696 precursor 317.212218484909 1.868174248721862
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  107.08651748291673 856.5733949999999 338
  135.1180203131183 1468.9523749999998 567
  163.112526728631 985.2068533333332 380
  179.10751613556553 2632.6584666666668 999
  208.10982672200572 274.8739025 100
  255.21156991566554 1626.1372083333333 608
  273.22140728949876 291.4028246666667 108
  299.2017873755184 547.44142 212
  317.21281109260696 733.0065050000001 273
//