ACCESSION: MSBNK-RIKEN_ReSpect-PT210240
RECORD_TITLE: Choline phosphate, trimethyl-(2-phosphonooxyethyl)azanium, Phosphorylcholine, O-Phosphocholine, Phosphocholine chloride calcium salt tetrahydrate, N-Trimethyl-2-aminoethylphosphonate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Choline phosphate
CH$NAME: trimethyl-(2-phosphonooxyethyl)azanium
CH$NAME: Phosphorylcholine
CH$NAME: O-Phosphocholine
CH$NAME: Phosphocholine chloride calcium salt tetrahydrate
CH$NAME: N-Trimethyl-2-aminoethylphosphonate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Coline CLASS3 Phosphorylcholine
CH$FORMULA: C₅H₁₅NO₄P⁺
CH$EXACT_MASS: 184.154
CH$SMILES: C[N+](C)(C)CCOP(=O)(O)O
CH$IUPAC: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
CH$LINK: CAS 107-73-3
CH$LINK: INCHIKEY YHHSONZFOIEMCP-UHFFFAOYSA-O

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 182.05824

PK$SPLASH: splash10-001i-9700000000-1e35f21857e363fec75a
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  52.9646 1.156 170
  59.5593 1.156 170
  65.8643 1.046 154
  66.3496 1.119 164
  78.9429 1.675 246
  81.1398 1.159 170
  87.5454 1.097 161
  181.8149 6.798 999
//