MassBank Record: RP026303

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1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: RP026303
RECORD_TITLE: 1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; 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 263

CH$NAME: 1-tridecanoyl-2-hydroxy-sn-glycero-3-phosphocholine
CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hydroxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H44NO7P
CH$EXACT_MASS: 453.2855
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CH$IUPAC: InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/t20-/m1/s1
CH$LINK: LIPIDMAPS LMGP01050001
CH$LINK: PUBCHEM CID:24779450
CH$LINK: INCHIKEY WNRCJJWBAXNAPE-HXUWFJFHSA-N
CH$LINK: CHEMSPIDER 24686170

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$CHROMATOGRAPHY: RETENTION_TIME 5.077 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 454.2923
MS$FOCUSED_ION: PRECURSOR_M/Z 454.2928
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$SPLASH: splash10-0uei-3900000000-ddaff34c7f2f0814eebf
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.0546 290 1
  57.0325 784 3
  61.0774 216 1
  69.0695 1114 5
  81.0692 2704 13
  83.085 1412 7
  85.0644 214 1
  85.1004 3412 17
  86.0958 145134 737
  89.0591 386 1
  95.0853 3982 20
  97.1011 1286 6
  98.9837 1000 5
  99.1159 454 2
  103.0756 302 1
  104.1067 196670 999
  106.111 506 2
  109.1007 1518 7
  111.1169 208 1
  123.1171 258 1
  124.9996 11990 60
  163.0151 826 4
  166.0618 3166 16
  181.0267 484 2
  184.0726 180896 918
  185.0761 9950 50
  186.0769 742 3
  197.1904 730 3
  199.0348 340 1
  215.1995 350 1
  240.0994 310 1
  258.11 1068 5
  271.2261 14248 72
  272.2299 2516 12
  273.2337 212 1
  377.208 868 4
  378.2119 266 1
  436.2831 1668 8
  437.2836 236 1
  454.2925 280 1
//