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MassBank Record: MSBNK-RIKEN-PR100313

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: MSBNK-RIKEN-PR100313
RECORD_TITLE: 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$NAME: sn-Glycero-3-phosphocholine
CH$NAME: L-alpha-Glycerophosphorylcholine
CH$NAME: L-alpha-Glycerol Phosphorylcholine
CH$NAME: Choline Alphoscerate
CH$COMPOUND_CLASS: Glycerophospholipids
CH$FORMULA: C8H21NO6P+
CH$EXACT_MASS: 258.11065
CH$SMILES: OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
CH$LINK: CAS 563-24-6
CH$LINK: CHEMSPIDER 388418
CH$LINK: KEGG C00670
CH$LINK: PUBCHEM CID:439285
CH$LINK: INCHIKEY SUHOQUVVVLNYQR-MRVPVSSYSA-O

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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 258.11062
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-2910000000-f2ad69d1705832c0b931
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  86.0971 464.2 269
  98.9853 233.8 136
  104.1076 1723 999
  125.0012 626.7 363
  184.0748 157.7 91
  258.1106 504.5 293
//

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