ACCESSION: MSBNK-ISAS_Dortmund-IA000361
RECORD_TITLE: AA-[d8]; LC-ESI-QTOF; MS2; CE: 10.0; 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_1min0134.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: AA-[d8]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₂
CH$EXACT_MASS: 304.24023
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
CH$LINK: CHEBI CHEBI:15843
CH$LINK: LIPIDMAPS LMFA01030001
CH$LINK: INCHIKEY YZXBAPSDXZZRGB-DOFZRALJSA-N
CH$LINK: PUBCHEM CID:444899

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 311.283203125
MS$FOCUSED_ION: PRECURSOR_M/Z 311.283203125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0009000000-411fc47d89ef19951453
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01347228343883 59.013 59.0133 2.9194001831606258
  212.2399836082941 212.240 212.24 -0.07723193513291848
  239.26171086072839 239.262 239.2618 -0.3725595628833548
  267.2924982527248 267.293 267.2929 -1.5030226208997337
  311.28300149467003 precursor 311.283167876909 -0.5345044516722488
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.01347228343883 753.8289500000001 16
  212.2399836082941 248.5575266666667 5
  239.26171086072839 330.848785 8
  267.2924982527248 2546.519083333333 56
  311.28300149467003 45355.31657142857 999
//