ACCESSION: MSBNK-Keio_Univ-KO001146
RECORD_TITLE: beta-Hydroxypropionic 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 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 20 V

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

PK$SPLASH: splash10-0a4r-9000000000-dba7e70fabc7dac6fe4b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  40.900 44554.5 8
  43.300 1202971.5 219
  44.900 282178.5 51
  59.200 5500005.5 999
  71.000 123762.5 22
  87.100 108911.0 20
  89.100 4103964.5 745
//