MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009499
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009499
RECORD_TITLE: UROCANIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: UROCANIC ACID
CH$NAME: 4-IMIDAZOLE-ACRYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6N2O2
CH$EXACT_MASS: 138.04293
CH$SMILES: C1=C(NC=N1)C=CC(=O)O
CH$IUPAC: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
CH$LINK: CAS
104-98-3
CH$LINK: INCHIKEY
LOIYMIARKYCTBW-OWOJBTEDSA-N
CH$LINK: COMPTOX
DTXSID5041148
AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-000f-9200000000-cb7f9025a0f6adf740c1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
17 1.12 11
18 4.41 44
26 2.51 25
27 4.91 49
28 32.28 323
29 4.59 46
37 6.9 69
38 22.15 222
39 50.36 504
40 14.49 145
41 9.03 90
42 1.54 15
44 1.24 12
45 11.45 115
50 1.93 19
51 2.32 23
52 5.53 55
53 2.7 27
54 5.6 56
55 9.16 92
63 1.58 16
64 5.12 51
65 15.31 153
66 21.14 211
67 5.92 59
68 22.09 221
69 1.81 18
81 4.36 44
82 2.26 23
83 1.36 14
84 1.9 19
92 21.33 213
93 71.5 715
94 99.99 999
95 7.21 72
109 2.55 26
110 2.05 21
119 1.09 11
120 29.19 292
121 13.81 138
122 1.03 10
138 56.5 565
139 6.76 68
//