ACCESSION: MSBNK-ISAS_Dortmund-IA000480
RECORD_TITLE: tetranor-12-HETE; LC-ESI-QTOF; MS2; CE: 30.0; 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_1min0069.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: tetranor-12-HETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₆H₂₆O₃
CH$EXACT_MASS: 266.18819
CH$SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1
CH$LINK: CHEBI CHEBI:72605
CH$LINK: LIPIDMAPS LMFA01050143
CH$LINK: INCHIKEY KBOVKDIBOBQLRS-QCNAHCIUSA-N
CH$LINK: PUBCHEM CID:5282970

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 265.180908203125
MS$FOCUSED_ION: PRECURSOR_M/Z 265.180908203125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-2900000000-7afba557327cabc8151b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  91.05538745109165 91.055 91.0553 0.9604173688368769
  109.06565824531386 109.066 109.0657 -0.38283975758592215
  165.12920015548085 165.128 165.1284 4.84565635496915
  203.18139159957087 203.180 203.1804 4.880389894305297
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  91.05538745109165 834.228145 258
  109.06565824531386 3511.9581999999996 999
  165.12920015548085 74.916664 23
  203.18139159957087 113.385635 35
//