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MassBank Record: KO001081

6-Hydroxyhexanoic 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: KO001081
RECORD_TITLE: 6-Hydroxyhexanoic 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 H061

CH$NAME: 6-Hydroxyhexanoate
CH$NAME: 6-Hydroxyhexanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O3
CH$EXACT_MASS: 132.07864
CH$SMILES: OCCCCCC(O)=O
CH$IUPAC: InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
CH$LINK: CAS 1191-25-9
CH$LINK: CHEBI 32383
CH$LINK: KEGG C06103
CH$LINK: NIKKAJI J262.001D
CH$LINK: PUBCHEM SID:8367
CH$LINK: INCHIKEY IWHLYPDWHHPVAA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00152316

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$FOCUSED_ION: PRECURSOR_M/Z 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-a8088eacd86801cbaf62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.100 5178223.0 9
  52.800 24752.5 1
  59.100 576460972.5 999
  61.000 39604.0 1
  63.100 2801983.0 5
  67.100 64356.5 1
  68.300 64356.5 1
  71.000 1693071.0 3
  75.100 143564.5 1
  77.100 243411134.5 422
  77.900 143564.5 1
  78.700 346535.0 1
  81.100 331683.5 1
  85.400 1049506.0 2
  87.300 212871.5 1
  95.200 1465348.0 3
  98.100 59406.0 1
  99.000 405941.0 1
  101.000 980199.0 2
  111.200 39604.0 1
  113.200 1584160.0 3
  121.000 14851.5 1
  128.800 103960.5 1
  130.900 48173315.5 83
//

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