ACCESSION: MSBNK-ISAS_Dortmund-IA000147
RECORD_TITLE: tetranor-12-HETE; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0a4i-0900000000-bf9572c7425c8846795b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  91.05536859685725 91.055 91.0553 0.7533538107254478
  109.06589646772905 109.066 109.0657 1.8013704495688605
  139.1128623268821 139.113 139.1127 1.1668732050537907
  165.12849148837003 165.128 165.1284 0.5540438230445376
  203.18050176447088 203.180 203.1804 0.5008577150601322
  221.19080352783203 221.191 221.1909 -0.43614890109824334
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  91.05536859685725 42310.23172727272 37
  109.06589646772905 1110977.6145454545 999
  139.1128623268821 15671.614090909088 14
  165.12849148837003 140923.40000000002 126
  203.18050176447088 31295.075363636366 28
  221.19080352783203 2363.6114 1
//