ACCESSION: MSBNK-RIKEN_ReSpect-PT207040
RECORD_TITLE: Disodium 4-nitrophenyl phosphate hexahydrate, (4-nitrophenyl) dihydrogen phosphate, 4-Nitrophenyl phosphate disodium salt hexahydrate, pNPP disodium hexahydrate; 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$NAME: Disodium 4-nitrophenyl phosphate hexahydrate
CH$NAME: (4-nitrophenyl) dihydrogen phosphate
CH$NAME: 4-Nitrophenyl phosphate disodium salt hexahydrate
CH$NAME: pNPP disodium hexahydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phosphate CLASS3 Nitrophenyl phosphate
CH$FORMULA: C₆H₆NO₆P
CH$EXACT_MASS: 219.091
CH$SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
CH$LINK: CAS 330-13-2
CH$LINK: INCHIKEY XZKIHKMTEMTJQX-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 217.98547

PK$SPLASH: splash10-004i-9000000000-261d7b5a3ed6f38c7b78
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.9598 389.2 999
217.9855 24.65 63
//