ACCESSION: MSBNK-MSSJ-MSJ00833
RECORD_TITLE: Acetyl-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$NAME: Acetyl-L-carnitine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-000f-9000000000-1bddeb9b8d43efe4445f
PK$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
  39.0229 [C3H8-5H]+ 39.022925 0.65 CCC True
  42.0338 [C2H8N-4H]+ 42.033825 0.6 C[NH2+]C False
  43.0176 [C2H4O-H]+ 43.017841 5.6 O=CC True
  44.0493 [C2H8N-2H]+ 44.049475 3.98 C[NH2+]C False
  57.0335 [C3H8O-3H]+ 57.033491 0.17 OC(C)C True
  58.065 [C3H10N-2H]+ 58.065127 2.19 C[NH+](C)C False
  60.0808 [C3H10N]+ 60.080777 0.38 C[NH+](C)C False
  84.0807 [C5H14N-4H]+ 84.080776 0.91 CC[N+](C)(C)C False
  85.0282 [C4H8O2-3H]+ 85.028406 2.42 O=C(OCC)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  27.0228 0.9919 48
  29.0383 1.6254 78
  39.0229 1.0901 53
  42.0338 1.0073 49
  43.0176 20.7137 999
  44.0493 2.4739 119
  44.997 0.9001 43
  45.0572 0.9536 46
  57.0335 4.3743 211
  58.065 5.8177 281
  60.0808 1.8872 91
  84.0807 2.064 100
  85.0282 12.0418 581
//