ACCESSION: MSBNK-ISAS_Dortmund-IA000144
RECORD_TITLE: 14(15)-EpETE; 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_0001285.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EpETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: O=C(CCC/C=C\C/C=C\C/C=C\CC1C(O1)C/C=C\CC)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10-
CH$LINK: CHEBI CHEBI:88457
CH$LINK: INCHIKEY RGZIXZYRGZWDMI-QXBXTPPVSA-N
CH$LINK: PUBCHEM CID:16061088

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$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9530000000-db42d1377b6e3abb6f1a
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0134672685103 59.013 59.0133 2.834420550915095
  121.0658687244762 121.066 121.0658 0.5676621821482578
  175.14914911443537 175.149 175.149 0.8513576176193336
  207.13903669877485 207.139 207.1389 0.6599377270578812
  219.13882862437856 219.139 219.1389 -0.3257094995710411
  255.21177534623578 255.212 255.2116 0.6870621703371845
  273.2227325439453 273.222 273.2223 1.583120943254369
  299.2015380859375 299.202 299.2015 0.1272919336634193
  317.2117531516335 precursor 317.212218484909 -1.4669462534812745
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0134672685103 193314.88909090913 999
  121.0658687244762 98737.16918181816 506
  175.14914911443537 12535.24809090909 65
  207.13903669877485 54202.91263636364 279
  219.13882862437856 9973.110963636364 51
  255.21177534623578 12410.290181818184 63
  273.2227325439453 3939.4338 15
  299.2015380859375 4593.3128090909095 23
  317.2117531516335 7852.285218181819 39
//