ACCESSION: MSBNK-MSSJ-MSJ00822
RECORD_TITLE: Betaine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0aor-9400000000-fe5bcf49df09b8669bf5
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  58.0652 [C3H10N-2H]+ 58.065127 1.26 C[NH+](C)C False
  59.073 [C3H10N-H]+ 59.072952 0.81 C[NH+](C)C True
  118.0861 [C5H11NO2+H]+ 118.086256 1.32 O=C([O-])C[N+](C)(C)C True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.0652 1.07981 299
  59.073 3.60702 999
  118.0861 2.52096 698
//