ACCESSION: MSBNK-Antwerp_Univ-METOX_N101206_EF88
RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1012
CH$NAME: Myristoyl-L-carnitine
CH$NAME: Myristoylcarnitine
CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H41NO4
CH$EXACT_MASS: 371.3036
CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3
CH$LINK: CHEBI
73061
CH$LINK: PUBCHEM
CID:6426854
CH$LINK: INCHIKEY
PSHXNVGSVNEJBD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4932274
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1539
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 372.3124
MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 911281
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-000i-9001000000-16ee7758ad6a0db13fac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0489 C4H7O+ 1 71.0491 -2.83
71.0853 C5H11+ 1 71.0855 -2.6
81.0699 C6H9+ 1 81.0699 0.06
83.0867 C6H11+ 1 83.0855 13.92
85.0284 C4H5O2+ 1 85.0284 -0.29
89.0601 C4H9O2+ 1 89.0597 4.66
95.0855 C7H11+ 1 95.0855 -0.4
97.1015 C7H13+ 1 97.1012 3.44
107.0859 C8H11+ 1 107.0855 3.91
109.1007 C8H13+ 1 109.1012 -4.12
111.1167 C8H15+ 1 111.1168 -1.21
113.0967 C7H13O+ 1 113.0961 5.1
123.1167 C9H15+ 1 123.1168 -0.75
129.0778 C6H11NO2+ 1 129.0784 -5
137.1333 C10H17+ 1 137.1325 5.88
144.1019 C7H14NO2+ 1 144.1019 -0.22
145.1197 C8H17O2+ 1 145.1223 -17.76
162.1139 C7H16NO3+ 1 162.1125 8.72
191.1794 C14H23+ 1 191.1794 -0.1
211.205 C14H27O+ 1 211.2056 -3.05
229.2188 C14H29O2+ 1 229.2162 11.12
313.2376 C18H33O4+ 2 313.2373 1
372.3109 C21H42NO4+ 1 372.3108 0.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
71.0489 265.9 1
71.0853 1731 9
81.0699 1015 5
83.0867 941.2 5
85.0284 175817.3 999
89.0601 243.2 1
95.0855 2381.9 13
97.1015 1291.7 7
107.0859 191.4 1
109.1007 1549 8
111.1167 830.5 4
113.0967 257.3 1
123.1167 362.5 2
129.0778 411.6 2
137.1333 437.4 2
144.1019 4104.5 23
145.1197 366.3 2
162.1139 201.7 1
191.1794 252.8 1
211.205 3247.7 18
229.2188 624.8 3
313.2376 7178 40
372.3109 25397.9 144
//
