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) \n

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
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 //