ACCESSION: MSBNK-BGC_Munich-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
//