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MassBank Record: KO001048

2-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001048
RECORD_TITLE: 2-Hydroxyhexanoic 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 H036

CH$NAME: 2-Hydroxyhexanoate
CH$NAME: 2-Hydroxyhexanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O3
CH$EXACT_MASS: 132.07864
CH$SMILES: CCCCC(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
CH$LINK: CAS 6064-63-7
CH$LINK: NIKKAJI J227.277F
CH$LINK: PUBCHEM SID:12087611
CH$LINK: INCHIKEY NYHNVHGFPZAZGA-UHFFFAOYSA-N

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

PK$SPLASH: splash10-000i-9400000000-acfd79e3f78eb9bbdde9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  35.400 242574.5 2
  44.900 1024753.5 9
  54.900 59406.0 1
  58.100 49505.0 1
  60.800 9901.0 1
  72.900 118812.0 1
  73.400 34653.5 1
  80.800 74257.5 1
  83.200 1752477.0 16
  85.200 111455557.0 999
  98.900 69307.0 1
  99.500 29703.0 1
  101.100 955446.5 9
  113.000 3049508.0 27
  129.300 2232675.5 20
  130.400 480198.5 4
  131.000 46703017.0 419
//

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