ACCESSION: MSBNK-ISAS_Dortmund-IA000072
RECORD_TITLE: AA-[d8]; 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_0001337.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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
CH$LINK: COMPTOX DTXSID4040420

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$FOCUSED_ION: BASE_PEAK 311.2832
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2832
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-08fr-5019000000-1c593dca5dab802be9d4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349809434679 59.013 59.0133 3.3567746048300418
  183.20260535346137 183.202 183.2024 1.120910323009241
  212.24015384250217 212.240 212.24 0.7248515932955331
  239.2617941962348 239.262 239.2618 -0.024256965319109265
  267.2930043538411 267.293 267.2929 0.3904100751318432
  311.28260633680554 precursor 311.283167876909 -1.8039526751499875
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01349809434679 1642775.5666666662 595
  183.20260535346137 51439.93888888889 18
  212.24015384250217 74541.15055555556 26
  239.2617941962348 167427.62722222222 60
  267.2930043538411 361841.66333333333 130
  311.28260633680554 2758706.127777778 998
//