ACCESSION: MSBNK-ISAS_Dortmund-IA000051
RECORD_TITLE: 5,12-DiHETE; 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_0001299.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5,12-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CHEBI CHEBI:15647
CH$LINK: LIPIDMAPS LMFA03020001
CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-N
CH$LINK: PUBCHEM CID:5280492

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$FOCUSED_ION: BASE_PEAK 335.2225
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2225
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0adi-9600000000-a60a47043a5b807768b6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013452703302555 59.014 59.0135 -0.8014555558252503
  71.0135990489613 71.014 71.0136 -0.013392346031072684
  123.08153395219283 123.082 123.0815 0.2758513084521035
  129.0557195490057 129.056 129.0557 0.1514772743875791
  151.1127596768466 151.113 151.1128 -0.2668414151679861
  181.0869598388672 181.087 181.0869 0.33044282702565386
  195.10256125710228 195.103 195.1025 0.31397394846650023
  273.22231500799006 273.222 273.2223 0.054929594101383324
  317.2119223854759 317.212 317.2119 0.07056947055922115
  335.2225230823864 precursor 335.222783184909 -0.7759094420270167
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013452703302555 1960990.0909090908 999
  71.0135990489613 767343.2327272726 390
  123.08153395219283 353763.05 180
  129.0557195490057 1030119.3227272726 524
  151.1127596768466 226246.07181818178 115
  181.0869598388672 135609.97090909092 69
  195.10256125710228 298521.07545454544 152
  273.22231500799006 61204.35 31
  317.2119223854759 69490.78827272727 35
  335.2225230823864 28938.52045454545 14
//