ACCESSION: MSBNK-MSSJ-MSJ00815
RECORD_TITLE: L-Carnitine; 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$NAME: L-Carnitine
CH$COMPOUND_CLASS: Carnitine
CH$FORMULA: C₇H₁₅NO₃
CH$EXACT_MASS: 161.10519
CH$SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O
CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
CH$LINK: CAS 541-15-1
CH$LINK: CHEBI 16347
CH$LINK: CHEMSPIDER 10455
CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N
CH$LINK: PUBCHEM CID:10917

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$FOCUSED_ION: PRECURSOR_M/Z 162.11247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ik9-8900000000-25b19f352c9d1f880275
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0178 [C2H6O-3H]+ 43.017843 0.99 OCC True
  57.0336 [C3H8O-3H]+ 57.033491 1.92 OC(C)C True
  60.0808 [C3H10N]+ 60.080777 0.38 C[NH+](C)C False
  85.0284 [C4H8O2-3H]+ 85.028406 0.06 O=CCC(O)C True
  102.0913 [C5H14NO-2H]+ 102.091338 0.37 OCC[N+](C)(C)C False
  103.0388 [C4H7O3]+ 103.038972 1.67 O=C([O-])CC(O)C False
  162.1122 [C7H15NO3+H]+ 162.112471 1.67 O=C([O-])CC(O)C[N+](C)(C)C True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.0178 1.06381 274
  57.0336 0.16239 42
  60.0808 3.87862 999
  85.0284 1.74717 450
  102.0913 0.95289 245
  103.0388 3.73721 963
  162.1122 2.85545 735
//