ACCESSION: MSBNK-MSSJ-MSJ00868
RECORD_TITLE: Trimethylamine oxide; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
DATE: 2021.12.07
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$NAME: Trimethylamine oxide
CH$COMPOUND_CLASS: Tertiary amine oxide
CH$FORMULA: C₃H₉NO
CH$EXACT_MASS: 75.06841
CH$SMILES: C[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
CH$LINK: CAS 1184-78-7
CH$LINK: CHEBI 15724
CH$LINK: CHEMSPIDER 1113
CH$LINK: INCHIKEY UYPYRKYUKCHHIB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1145

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 76.07569
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9000000000-2e7ec901c60308d60be8
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  58.065 [C3H10N-2H]+ 58.065127 2.19 C[NH+](C)C False
  59.0728 [C3H10N-H]+ 59.072952 2.57 C[NH+](C)C True
  76.0754 [C3H9NO+H]+ 76.075689 3.8 [O-][N+](C)(C)C True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.065 0.5829 32
  59.0728 2.4726 138
  76.0754 17.9567 999
//