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MassBank Record: KO001084

6-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001084
RECORD_TITLE: 6-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a4i-9000000000-3aa48f729f122be4de71
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  32.400 39604.0 1
  40.900 39604.0 1
  45.000 1846536.5 23
  57.000 24752.5 1
  59.100 79346614.0 999
  60.100 237624.0 3
  60.500 24752.5 1
  69.200 94059.5 1
  76.400 24752.5 1
  81.400 54455.5 1
  83.500 128713.0 2
  84.900 59406.0 1
  99.600 39604.0 1
  100.200 64356.5 1
  100.800 34653.5 1
//

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