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MassBank Record: KO001653

Pimelic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001653
RECORD_TITLE: Pimelic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P063

CH$NAME: Pimelate
CH$NAME: Heptanedioic acid
CH$NAME: 6-Carboxyhexanoate
CH$NAME: Pimelic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O4
CH$EXACT_MASS: 160.07356
CH$SMILES: OC(=O)CCCCCC(O)=O
CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
CH$LINK: CAS 111-16-0
CH$LINK: KEGG C02656
CH$LINK: NIKKAJI J5.105E
CH$LINK: PUBCHEM SID:5629
CH$LINK: INCHIKEY WLJVNTCWHIRURA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021598

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-0ece97699a3ecbbd29c5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  34.800 19802.0 1
  40.800 59406.0 3
  53.800 64356.5 3
  55.300 24752.5 1
  58.700 54455.5 3
  69.300 1108912.0 60
  84.900 94059.5 5
  93.100 123762.5 7
  95.100 18599028.5 999
  97.300 15420807.5 828
  113.100 29703.0 2
  115.100 2544557.0 137
  121.000 14851.5 1
  122.900 14851.5 1
  141.100 99010.0 5
  159.200 133663.5 7
//

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