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MassBank Record: KO002499

Betaine aldehyde; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002499
RECORD_TITLE: Betaine aldehyde; 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 B044

CH$NAME: Betaine aldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H12NO+
CH$EXACT_MASS: 102.09189
CH$SMILES: O=CC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
CH$LINK: CAS 7418-61-3
CH$LINK: CHEBI 15710
CH$LINK: CHEMPDB BTL
CH$LINK: KEGG C00576
CH$LINK: PUBCHEM SID:3855
CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20225152

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 103
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-3900000000-4f77db778fd255f71dd2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.100 99010.0 61
  58.800 168317.0 103
  74.200 272277.5 167
  84.100 34653.5 21
  84.900 143564.5 88
  102.100 1628714.5 999
//

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