MassBank MassBank Search Contents Download

MassBank Record: KO001082

6-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: KO001082
RECORD_TITLE: 6-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 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 20 V

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

PK$SPLASH: splash10-0a4i-9000000000-5b779c4e5332478575cc
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  26.700 34653.5 1
  35.300 69307.0 1
  36.700 14851.5 1
  45.000 5504956.0 11
  55.200 54455.5 1
  59.100 484064840.5 999
  60.200 628713.5 1
  64.800 14851.5 1
  69.000 549505.5 1
  70.800 950496.0 2
  75.200 29703.0 1
  77.000 1529704.5 3
  83.300 267327.0 1
  85.300 11663378.0 24
  87.300 400990.5 1
  95.100 217822.0 1
  98.900 79208.0 1
  100.900 663367.0 1
  111.300 34653.5 1
  113.100 391089.5 1
  129.000 509901.5 1
  131.200 6089115.0 13
//

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