MassBank Record: RP025403



 Tetradecanoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP025403
RECORD_TITLE: Tetradecanoyl-L-Carnitine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 254

CH$NAME: Tetradecanoyl-L-Carnitine CH$NAME: L-Myristoylcarnitine CH$NAME: (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C21H41NO4 CH$EXACT_MASS: 371.3036 CH$SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CH$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/t19-/m1/s1 CH$LINK: CHEBI 84634 CH$LINK: PUBCHEM CID:53477791 CH$LINK: INCHIKEY PSHXNVGSVNEJBD-LJQANCHMSA-N CH$LINK: CHEMSPIDER 30776567
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.378 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 372.3129 MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-060r-9000000000-9fa5b77fc3ff0ffa7bb0 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 46.1589 80 1 49.0073 78 1 49.1221 90 1 55.1122 78 1 55.1695 130 2 56.0008 86 1 56.107 80 1 57.033 23374 362 57.0694 23858 370 58.0646 13592 211 59.0497 124 1 67.0538 17732 275 68.0574 518 8 69.0694 22824 354 70.0037 74 1 71.085 64348 999 73.0645 278 4 75.044 360 5 77.0387 84 1 78.0311 132 2 79.0542 660 10 79.2639 88 1 79.2868 210 3 81.0696 22628 351 81.9897 70 1 82.0155 122 1 82.0626 80 1 82.0731 1000 15 82.0858 158 2 83.0491 638 9 83.0852 6262 97 84.0805 10798 167 88.1462 130 2 88.2763 82 1 89.0595 1726 26 90.1035 164 2 95.0853 24304 377 96.0888 1220 18 97.0648 372 5 97.1006 3038 47 98.097 290 4 99.0788 278 4 99.1167 632 9 100.1113 72 1 101.0585 142 2 103.0385 1804 28 103.0752 1208 18 109.101 5816 90 110.1057 514 7 111.1169 958 14 112.0161 68 1 113.1325 90 1 117.0889 236 3 121.1011 116 1 123.1168 1090 16 124.1197 214 3 125.0973 134 2 128.0705 130 2 129.0788 2046 31 130.0814 118 1 131.1068 84 1 135.1165 100 1 136.1212 136 2 137.1293 92 1 144.1019 10384 161 145.0848 98 1 145.1047 618 9 146.1044 86 1 162.113 310 4 185.1404 68 1 211.2041 400 6 229.2168 302 4 313.2395 212 3 314.2419 146 2 372.3105 874 13 //