MassBank MassBank Search Contents Download

MassBank Record: KO001051

2-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001051
RECORD_TITLE: 2-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-9000000000-c1e754811538f745822e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  55.500 59406.0 521
  81.100 54455.5 478
  83.100 113861.5 999
  85.000 14851.5 130
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze