ACCESSION: MSBNK-MSSJ-MSJ00819
RECORD_TITLE: L-Carnitine; 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$NAME: L-Carnitine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0006-9000000000-d16348b67b3c314d0aff
PK$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
  42.0338 [C2H8N-4H]+ 42.033825 0.6 C[NH2+]C False
  43.0178 [C2H6O-3H]+ 43.017843 0.99 OCC True
  44.0494 [C2H8N-2H]+ 44.049475 1.71 C[NH2+]C False
  58.0652 [C3H10N-2H]+ 58.065127 1.26 C[NH+](C)C False
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  27.0228 0.7524 130
  29.0019 0.16869 29
  29.0383 0.36422 63
  30.0336 0.12156 21
  42.0338 0.19282 33
  43.0178 5.76434 999
  44.0494 1.48496 257
  45.0573 0.60104 104
  58.0652 3.02571 524
  60.0808 0.25101 44
//