ACCESSION: MSBNK-ISAS_Dortmund-IA000478
RECORD_TITLE: tetranor-12-HETE; 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_1min0069.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-0a4i-0920000000-c6969ecd2b7df2f30af8
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  91.0550306579785 91.055 91.0553 -2.958004877220267
  109.06594329338866 109.066 109.0657 2.2307048747099274
  139.11253432703703 139.113 139.1127 -1.1909262271333285
  165.12834167116083 165.128 165.1284 -0.3532332364733257
  203.18021062361504 203.180 203.1804 -0.9320603017717274
  221.19098844823102 221.191 221.1909 0.3998728293306553
  265.1810554219407 precursor 265.180918344909 0.516918911535886
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0550306579785 182.88098 6
  109.06594329338866 26990.973857142857 999
  139.11253432703703 732.95529 26
  165.12834167116083 3778.9820999999997 140
  203.18021062361504 1583.1135166666666 57
  221.19098844823102 1800.8990714285717 66
  265.1810554219407 4778.587071428571 176
//