MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002233
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002233
RECORD_TITLE: PHENATURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: PHENATURIC ACID
CH$NAME: PHENYLACETAMIDOACETIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H11NO3
CH$EXACT_MASS: 193.07389
CH$SMILES: OC(=O)CNC(=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
CH$LINK: INCHIKEY
UTYVDVLMYQPLQB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40198177
AC$INSTRUMENT: VARIAN MAT-44
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-9000000000-96f6d1819364e0910beb
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51 9.49 95
52 3 30
55 3.54 35
56 24.89 249
57 1.39 14
58 1.24 12
59 1.04 10
61 1.3 13
62 5.32 53
63 10.98 110
64 8.57 86
65 29.42 294
66 2.03 20
73 9.49 95
74 30.8 308
75 1.96 20
76 2.02 20
77 1.93 19
84 1.3 13
88 1.59 16
89 9.1 91
90 7.61 76
91 99.99 999
92 74.16 742
93 6.79 68
102 2.01 20
117 2.4 24
118 1.3 13
119 1.59 16
149 4.41 44
193 4.58 46
194 1.24 12
//
system version 2.2.8-SNAPSHOT