ACCESSION: MSBNK-MSSJ-MSJ00832
RECORD_TITLE: Acetyl-L-carnitine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 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$NAME: Acetyl-L-carnitine
CH$COMPOUND_CLASS: Saturated fatty acyl-L-carnitine
CH$FORMULA: C₉H₁₇NO₄
CH$EXACT_MASS: 203.11576
CH$SMILES: CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
CH$LINK: CAS 3040-38-8
CH$LINK: CHEBI 57589
CH$LINK: CHEMSPIDER 5406074
CH$LINK: INCHIKEY RDHQFKQIGNGIED-MRVPVSSYSA-N
CH$LINK: PUBCHEM CID:7045767

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$FOCUSED_ION: PRECURSOR_M/Z 204.12303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-83f7b13162ba283ff4e1
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  29.0383 [C2H6-H]+ 29.038576 9.5 CC True
  43.0176 [C2H4O-H]+ 43.017841 5.6 O=CC True
  44.0493 [C2H8N-2H]+ 44.049475 3.98 C[NH2+]C False
  57.0334 [C3H8O-3H]+ 57.033491 1.59 OC(C)C True
  58.0651 [C3H10N-2H]+ 58.065127 0.46 C[NH+](C)C False
  60.0807 [C3H10N]+ 60.080777 1.28 C[NH+](C)C False
  84.0806 [C5H14N-4H]+ 84.080776 2.1 CC[N+](C)(C)C False
  85.0277 [C4H8O2-3H]+ 85.028406 8.3 O=C(OCC)C True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  29.0383 1.388 27
  43.0176 16.2358 312
  44.0493 1.7669 34
  57.0334 8.0672 155
  58.0651 3.9067 75
  60.0807 3.7569 72
  84.0806 3.8309 74
  85.0277 52.0168 999
//