ACCESSION: MSBNK-MSSJ-MSJ00826
RECORD_TITLE: Betaine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.11.17
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Betaine
CH$COMPOUND_CLASS: Glycine derivative
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: C[N+](C)(C)CC(=O)[O-]
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: CAS 107-43-7
CH$LINK: CHEBI 17750
CH$LINK: CHEMSPIDER 242
CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:247

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 118.08625
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-9000000000-47839fd5044641aaf0ef
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  27.0228 [C2H6-3H]+ 27.022926 4.65 CC True
  29.0383 [C2H6-H]+ 29.038576 9.5 CC True
  30.0336 [CH5N-H]+ 30.033825 7.48 NC True
  42.0338 [C3H8-2H]+ 42.046401 299.77 CCC False
  58.0652 [C3H9N-H]+ 58.065124 1.31 NCCC True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  27.0228 0.06234 48
  28.0179 0.04261 33
  29.0383 0.045 34
  30.0336 0.20426 156
  42.0338 0.83382 638
  43.0416 0.33317 255
  44.0493 0.05365 41
  58.0652 1.3059 999
//