MassBank Record: MSBNK-RIKEN-PR010214
ACCESSION: MSBNK-RIKEN-PR010214
RECORD_TITLE: Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; 1 MEOX; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: beta-Phenylpyruvic acid
CH$NAME: Phenylpyruvic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C(=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
CH$LINK: CAS
114-76-1
CH$LINK: NIKKAJI
J193.612C
CH$LINK: INCHIKEY
BTNMPGBKDVTSJY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1042281
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1584
AC$CHROMATOGRAPHY: RETENTION_TIME 424.272 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H19NO3Si
MS$FOCUSED_ION: DERIVATIVE_MASS 265.11342
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS; 1 MEOX
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9100000000-fdd48b632e63c8478078
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
60 14 14
61 17 17
62 14 14
63 45 45
64 14 14
65 96 96
66 6 6
67 1 1
70 15 15
71 4 4
72 17 17
73 999 999
74 107 107
75 98 98
76 15 15
77 38 38
78 8 8
79 6 6
82 2 2
83 1 1
84 47 47
85 5 5
86 4 4
87 7 7
88 5 5
89 175 175
90 79 79
91 205 205
92 18 18
93 2 2
98 1 1
100 2 2
101 1 1
102 4 4
103 6 6
104 3 3
105 10 10
106 1 1
107 1 1
110 1 1
114 2 2
115 5 5
116 198 198
117 63 63
118 7 7
119 1 1
121 4 4
122 2 2
125 1 1
130 3 3
131 2 2
132 2 2
133 2 2
135 2 2
137 1 1
142 1 1
143 2 2
144 5 5
145 1 1
146 3 3
147 11 11
148 5 5
149 1 1
151 3 3
160 1 1
174 4 4
175 4 4
176 2 2
189 33 33
190 7 7
191 8 8
192 1 1
250 28 28
251 5 5
252 1 1
265 16 16
266 3 3
//
system version 2.2.8-SNAPSHOT