ACCESSION: MSBNK-ISAS_Dortmund-IA000145
RECORD_TITLE: tetranor-12-HETE; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0a4i-0920000000-7fcb57d3273783c4cf32
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  91.05539911443537 91.055 91.0553 1.0885081413904396
  109.06589369340377 109.066 109.0657 1.7759332563532946
  139.11288452148438 139.113 139.1127 1.3264172457684575
  165.1284845525568 165.128 165.1284 0.5120412770849858
  203.18050315163353 203.180 203.1804 0.5076849613990775
  221.19107887961647 221.191 221.1909 0.808711463618491
  265.18084716796875 precursor 265.180918344909 -0.26840898167585914
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.05539911443537 8926.065518181818 4
  109.06589369340377 2230234.1545454543 999
  139.11288452148438 62305.495 27
  165.1284845525568 335422.6690909091 150
  203.18050315163353 127248.8060909091 56
  221.19107887961647 182514.35363636364 81
  265.18084716796875 459503.0190909091 205
//