pyridoxal hydrochrolide; MS2; Q-Tof; [M+H]+

2008.7.25 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT104920
RECORD_TITLE pyridoxal hydrochrolide; MS2; Q-Tof; [M+H]+
DATE 2008.7.25
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME Pyridoxal hydrochrolide
CH$ NAME PL
CH$ NAME PL-HCl
CH$ NAME Vitamin B6
CH$ NAME Pyridoxaldehyde
CH$ NAME 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde
CH$ NAME Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde
CH$ NAME 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C8H9NO3
CH$ EXACT_MASS 167.16
CH$ LINK CAS 66-72-8
CH$ SMILES CC1=NC=C(C(=C1O)C=O)CO
CH$ IUPAC InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 168.06604
PK$ NUM_PEAK 6
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
67.0546
125.2
73
94.0652
385
225
106.0655
114.1
66
122.0609
233.4
136
150.0543
1708
999
168.066
113.9
66

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