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MassBank Record: KO001651

Pimelic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001651
RECORD_TITLE: Pimelic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0900000000-a3b877a40a98e4d07993
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.700 14851.5 1
  95.000 99010.0 1
  97.200 6579214.5 29
  99.000 39604.0 1
  99.300 24752.5 1
  115.400 2405943.0 11
  120.700 14851.5 1
  126.400 24752.5 1
  141.100 5886144.5 26
  158.200 212871.5 1
  159.100 226673494.0 999
//

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