ACCESSION: MSBNK-ISAS_Dortmund-IA000134
RECORD_TITLE: 5(6)-EET-[d11]; LC-ESI-QFT; MS2; CE: 30.0; 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_0000161.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5(6)-EET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
CH$LINK: CHEBI CHEBI:34450
CH$LINK: LIPIDMAPS LMFA03080002
CH$LINK: INCHIKEY VBQNSZQZRAGRIX-QNEBEIHSSA-N
CH$LINK: PUBCHEM CID:5283202

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 330.2971
MS$FOCUSED_ION: PRECURSOR_M/Z 330.2971
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f89-9584000000-dbbe3f5234b9cd4bce32
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01353206634521 59.014 59.0135 0.5433730453935481
  83.05029258728027 83.050 83.0503 -0.08925578498173327
  115.04021415710449 115.040 115.0402 0.12306223818722732
  174.21843566894532 174.218 174.2184 0.20473695838044628
  202.24980545043945 202.250 202.2497 0.521387371467468
  214.2498809814453 214.250 214.2499 -0.08876809129983418
  230.2445930480957 230.245 230.2445 0.4041273329663719
  268.29675750732423 268.297 268.2967 0.21434227193873362
  312.2865386962891 312.286 312.2864 0.44413169785125817
  330.2970733642578 precursor 330.296912738909 0.48630593454315924
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01353206634521 5045693.6 754
  83.05029258728027 5566749.475 832
  115.04021415710449 2826009.4 422
  174.21843566894532 3967072.3099999996 592
  202.24980545043945 6684074.475 999
  214.2498809814453 1111889.068 166
  230.2445930480957 1284263.0899999999 191
  268.29675750732423 1255671.9299999997 187
  312.2865386962891 962880.36 143
  330.2970733642578 3986196.165 595
//