ACCESSION: MSBNK-Keio_Univ-KO001652
RECORD_TITLE: Pimelic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0002-9500000000-6f90176eaadac29eae28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.600 54455.5 1
  69.100 99010.0 1
  85.300 49505.0 1
  95.100 7955453.5 90
  97.000 88307019.0 999
  99.000 59406.0 1
  115.100 28425771.0 322
  116.400 9901.0 1
  123.000 39604.0 1
  141.100 9103969.5 103
  159.200 21584180.0 244
//