ACCESSION: MSBNK-ISAS_Dortmund-IA000479
RECORD_TITLE: tetranor-12-HETE; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0a4i-0900000000-b739c24f8c05c5a3917a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  91.05523866816075 91.055 91.0553 -0.673566934029856
  109.06587158581762 109.066 109.0657 1.5732335428208004
  139.11222142241087 139.113 139.1127 -3.4402149417036134
  165.12851926744773 165.128 165.1284 0.7222709584434631
  203.18002153808004 203.180 203.1804 -1.8626891174085853
  265.17994426039553 precursor 265.180918344909 -3.6732828272582143
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  91.05523866816075 420.7773 36
  109.06587158581762 11721.534142857143 999
  139.11222142241087 90.05357 7
  165.12851926744773 1450.0639549999999 123
  203.18002153808004 354.77315 32
  265.17994426039553 102.07753 9
//