MassBank MassBank Search Contents Download

MassBank Record: KO001083

6-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001083
RECORD_TITLE: 6-Hydroxyhexanoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4i-9000000000-76288a084d6a02586a2c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  26.300 19802.0 1
  35.200 59406.0 1
  45.100 3391092.5 13
  54.800 24752.5 1
  58.200 376238.0 1
  59.100 255544810.0 999
  60.300 306931.0 1
  69.000 168317.0 1
  71.000 153465.5 1
  75.800 29703.0 1
  76.900 183168.5 1
  80.900 19802.0 1
  83.100 277228.0 1
  85.400 1856437.5 7
  100.000 79208.0 1
  101.200 306931.0 1
//

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