MassBank Record: MSBNK-Keio_Univ-KO001145
ACCESSION: MSBNK-Keio_Univ-KO001145
RECORD_TITLE: beta-Hydroxypropionic acid; LC-ESI-QQ; MS2; CE:10 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 H110
CH$NAME: b-Hydroxypropionate
CH$NAME: 3-Hydroxypropanoic acid
CH$NAME: 3-Hydroxypropionic acid
CH$NAME: 3-Hydroxypropionate
CH$NAME: Hydracrylic acid
CH$NAME: 3-Hydroxypropanoate
CH$NAME: beta-Hydroxypropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.03169
CH$SMILES: OCCC(O)=O
CH$IUPAC: InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
CH$LINK: CAS
503-66-2
CH$LINK: CHEBI
16510
CH$LINK: KEGG
C01013
CH$LINK: NIKKAJI
J6.213H
CH$LINK: PUBCHEM
SID:4258
CH$LINK: INCHIKEY
ALRHLSYJTWAHJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50198305
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 89
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-d440d21b0f161a9853f1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
43.100 198020.0 2
45.100 54455.5 1
57.100 34653.5 1
59.100 6717828.5 78
61.100 24752.5 1
71.100 103960.5 1
74.200 24752.5 1
87.000 183168.5 2
89.000 86460482.5 999
//
system version 2.2.6-SNAPSHOT