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MassBank Record: KO001655

Pimelic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001655
RECORD_TITLE: Pimelic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0002-9000000000-15fa4059d8c10e1e3a03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.100 113861.5 124
  54.000 49505.0 54
  59.100 44554.5 49
  67.400 74257.5 81
  69.000 272277.5 297
  79.800 49505.0 54
  93.100 212871.5 232
  95.300 915842.5 999
  96.800 29703.0 32
//

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