ACCESSION: MSBNK-MSSJ-MSJ00872
RECORD_TITLE: Trimethylamine oxide; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0006-9000000000-9c44cd1452d33b9a4fde
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  27.0227 [CH6N-5H]+ 27.010348 457.08 C[NH3+] True
  28.0178 [CH6N-4H]+ 28.018173 13.33 C[NH3+] False
  30.0334 [CH6N-2H]+ 30.033823 14.1 C[NH3+] False
  42.0336 [C2H8N-4H]+ 42.033825 5.36 C[NH2+]C False
  58.065 [C3H10N-2H]+ 58.065127 2.19 C[NH+](C)C False
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  27.0227 0.07049 53
  28.0178 0.13698 103
  29.0129 0.0615 46
  30.0334 0.13031 98
  42.0336 1.32342 999
  43.0414 0.33055 250
  58.065 0.25157 190
//