ACCESSION: MSBNK-Keio_Univ-KO002498
RECORD_TITLE: Betaine aldehyde; 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 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 10 V

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

PK$SPLASH: splash10-0udi-1900000000-c0d04b882f6ce11b3cd0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  50.100 39604.0 7
  70.100 64356.5 11
  83.700 99010.0 17
  85.000 539604.5 91
  102.100 5915847.5 999
//