ACCESSION: MSBNK-Keio_Univ-KO001147
RECORD_TITLE: beta-Hydroxypropionic 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 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 89
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052f-9000000000-a9bac0e4116df119abb1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.100 292079.5 648
  43.200 450495.5 999
  59.300 450495.5 999
  72.900 9901.0 22
  89.000 69307.0 154
//