ACCESSION: MSBNK-RIKEN-PR100709
RECORD_TITLE: DL-Glyceraldehyde 3-phosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
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$NAME: DL-Glyceraldehyde 3-phosphate
CH$NAME: Glyceraldehyde-3P
CH$COMPOUND_CLASS: Natural Product; Carbohydrate; Phosphates
CH$FORMULA: C₃H₇O₆P
CH$EXACT_MASS: 169.99802
CH$SMILES: O=CC([H])(O)COP(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$LINK: CHEMSPIDER 709
CH$LINK: KEGG C00118
CH$LINK: KNAPSACK C00007285
CH$LINK: PUBCHEM CID:729
CH$LINK: INCHIKEY LXJXRIRHZLFYRP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40861814

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 168.99023
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-9000000000-6e7cef3b048204ad747c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.9600 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
  97.1450 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
  150.9830 5.542 58
  168.9902 1.961 21
//