ACCESSION: MSBNK-MSSJ-MSJ00816
RECORD_TITLE: L-Carnitine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-01ox-9000000000-5ef2412587e9c0dc8c54
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  29.0383 [C2H6-H]+ 29.038576 9.5 CC True
  41.0385 [C3H8-3H]+ 41.038575 1.84 CCC True
  43.0178 [C2H6O-3H]+ 43.017843 0.99 OCC True
  57.0335 [C3H8O-3H]+ 57.033491 0.17 OC(C)C True
  58.0651 [C3H10N-2H]+ 58.065127 0.46 C[NH+](C)C False
  59.073 [C3H10N-H]+ 59.072952 0.81 C[NH+](C)C True
  60.0808 [C3H10N]+ 60.080777 0.38 C[NH+](C)C False
  85.0285 [C4H8O2-3H]+ 85.028406 1.11 O=CCC(O)C True
  102.0912 [C5H14NO-2H]+ 102.091338 1.35 OCC[N+](C)(C)C False
  103.0389 [C4H7O3]+ 103.038972 0.7 O=C([O-])CC(O)C False
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  29.0383 0.38997 56
  41.0385 0.19343 28
  43.0178 6.93692 999
  57.0335 1.0653 153
  58.0651 0.37962 55
  59.073 0.49199 71
  60.0808 4.15466 598
  85.0285 1.89651 273
  102.0912 0.76415 110
  103.0389 0.75409 109
//