Sodium pantothenate; MS2; Q-Tof; [M+H]+

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT106370
RECORD_TITLE Sodium pantothenate; MS2; Q-Tof; [M+H]+
DATE 2008.7.28
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 Sodium pantothenate
CH$ NAME Vitamin B5
CH$ NAME D-Pantothenic Acid
CH$ NAME (R)-Pantothenate
CH$ NAME (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
CH$ NAME 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C9H17NO5
CH$ EXACT_MASS 219.23
CH$ LINK CAS 79-83-4
CH$ SMILES CC(C)(CO)C(C(=O)NCCC(=O)O)O
CH$ IUPAC InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H
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 220.11847
PK$ NUM_PEAK 9
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
70.0298
136
139
85.0652
131.8
135
90.0556
973.8
999
98.024
254.8
261
116.0353
149.8
153
124.0766
245.7
252
184.0981
278.3
285
202.1085
418.9
429
220.1185
632.6
648

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