ACCESSION: MSBNK-RIKEN-PR100842
RECORD_TITLE: O-Phosphoethanolamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: O-Phosphorylethanolamine
CH$NAME: Ethanolamine phospha
CH$NAME: 2-Aminoethyl Dihydrogenphosphate
CH$NAME: O-Phosphoethanolamine
CH$NAME: Colaminephosphoric acid
CH$NAME: Colamine phosphate
CH$COMPOUND_CLASS: Phosphoethanolamines
CH$FORMULA: C₂H₈NO₄P
CH$EXACT_MASS: 141.01909
CH$SMILES: NCCOP(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CAS 1071-23-4
CH$LINK: CHEMSPIDER 990
CH$LINK: KAPPAVIEW KPC00894
CH$LINK: KEGG C00346
CH$LINK: PUBCHEM CID:1015
CH$LINK: INCHIKEY SUHOOTKUPISOBE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5061453

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 140.01129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9100000000-b582c6b51602884756da
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.9599 211.4 999
140.0113 26.07 123
//