ACCESSION: MSBNK-ISAS_Dortmund-IA000146
RECORD_TITLE: tetranor-12-HETE; 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_0001351.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 265.1809
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-f5b9c316f855078e1ec9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  91.05538454922763 91.055 91.0553 0.9285481199366935
  109.06588883833452 109.066 109.0657 1.7314181682260548
  139.11286093971947 139.113 139.1127 1.156901702509124
  165.1284845525568 165.128 165.1284 0.5120412770849858
  203.18051008744672 203.180 203.1804 0.5418211930938045
  221.19108026677912 221.191 221.1909 0.8149828004684493
  265.180927623402 precursor 265.180918344909 0.03498929351222051
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.05538454922763 23937.248545454546 12
  109.06588883833452 1963386.5818181818 999
  139.11286093971947 33131.80536363637 16
  165.1284845525568 289977.51 147
  203.18051008744672 91444.885 46
  221.19108026677912 21886.798090909087 11
  265.180927623402 17528.465272727277 8
//