ACCESSION: MSBNK-IPB_Halle-PB001483
RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 823
COMMENT: CONFIDENCE confident structure

CH$NAME: Betaine-Aldehyde
CH$NAME: trimethyl-(2-oxoethyl)azanium
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂NO⁺
CH$EXACT_MASS: 102.09189
CH$SMILES: C[N+](C)(C)CC=O
CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:249
CH$LINK: COMPTOX DTXSID20225152

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0pb9-9400000000-f6a6158eae2887c8c1b6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.000 51.723 4
  43.000 109.456 9
  44.000 45.861 3
  56.000 16.867 0
  57.000 17.771 0
  58.000 3125.975 311
  59.000 10000.000 999
  60.000 43.728 3
  61.000 492.943 48
  70.000 16.656 0
  71.000 15.369 0
  72.000 51.435 4
  73.000 88.377 7
  74.000 11.026 0
  84.000 95.509 8
  87.000 245.609 23
  88.000 10.901 0
  101.000 19.582 0
  102.000 7052.964 704
  103.000 12.784 0
//