MassBank Record: MSBNK-Keio_Univ-KO001082
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT