MassBank Record: PR100341

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1-Decanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+

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

ACCESSION: PR100341
RECORD_TITLE: 1-Decanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Glycero-3-
CH$NAME: 1-decanoyl-sn-glycero-3-phosphocholine
CH$NAME: 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine
CH$NAME: 10:0 LysoPC
CH$NAME: 1-Decanoyllysolecithin
CH$NAME: 1-Capryl-2-lysophosphatidylcholine
CH$COMPOUND_CLASS: Glycerophospholipids
CH$FORMULA: C18H39NO7P+
CH$EXACT_MASS: 412.24641000000002577507984824478626251220703125
CH$SMILES: CCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1
CH$LINK: CAS 22248-63-1
CH$LINK: CHEMSPIDER 18747780
CH$LINK: COMPTOX DTXSID90944904
CH$LINK: INCHIKEY SECPDKKEUKDCPG-QGZVFWFLSA-O
CH$LINK: LIPIDMAPS LMGP01050005
CH$LINK: PUBCHEM CID:5313971

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 412.24638
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0f8i-2900100000-df21f3ae5cf3289a7a27
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  60.0841 330.3 52
  86.0998 3321 521
  98.9887 459.3 72
  104.1107 5023 788
  125.0049 2379 373
  166.0693 395.6 62
  184.0778 6371 999
  229.1882 493 77
  394.2469 802.6 126
  412.2464 2811 441
//