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MassBank Record: KO001145

beta-Hydroxypropionic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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