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MassBank Record: PT205890

(2-hydroxy-3-oxopropyl) dihydrogen phosphate, DL-Glyceraldehyde 3-phosphate solution, Glyceraldehyde-3P; LC-ESI-QTOF; MS2

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

ACCESSION: PT205890
RECORD_TITLE: (2-hydroxy-3-oxopropyl) dihydrogen phosphate, DL-Glyceraldehyde 3-phosphate solution, Glyceraldehyde-3P; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: (2-hydroxy-3-oxopropyl) dihydrogen phosphate
CH$NAME: DL-Glyceraldehyde 3-phosphate solution
CH$NAME: Glyceraldehyde-3P
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Glyceraldehyde phosphate
CH$FORMULA: C3H7O6P
CH$EXACT_MASS: 170.059
CH$SMILES: C(C(C=O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)
CH$LINK: CAS 591-59-3
CH$LINK: INCHIKEY LXJXRIRHZLFYRP-UHFFFAOYSA-N

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 168.99023

PK$SPLASH: splash10-002b-9000000000-6e7cef3b048204ad747c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.96 61.17 640
  79.3471 1.012 11
  96.8608 1.005 11
  96.9053 0.9788 10
  96.9364 1.258 13
  96.9696 95.51 999
  97.0702 1.278 13
  97.145 1.446 15
  97.4832 1.017 11
  97.8412 1.171 12
  97.9124 1.155 12
  98.0524 1.338 14
  98.1009 1.028 11
  98.9025 1.046 11
  150.983 5.542 58
  168.9902 1.961 21
//

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