MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008182
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008182
RECORD_TITLE: GENIPIN; 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$NAME: GENIPIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O5
CH$EXACT_MASS: 226.08412
CH$SMILES: COC(=O)C(=C2)C([H])(C1)C([H])(C(O)O2)C(CO)=C1
CH$IUPAC: InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
CH$LINK: CAS
6902-77-8
CH$LINK: INCHIKEY
AZKVWQKMDGGDSV-BCMRRPTOSA-N
CH$LINK: COMPTOX
DTXSID30894999
AC$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: splash10-004l-9400000000-a1fa3ff13ee4ffa42567
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
14 3.63 36
15 41.82 418
18 2.17 22
19 2.23 22
26 4.35 44
27 30.41 304
29 51.21 512
30 3.73 37
31 33.64 336
33 6.14 61
37 1.97 20
38 7.15 72
39 61.36 614
40 12.8 128
41 49.78 498
42 15.82 158
43 27.54 275
44 3.45 35
45 7.88 79
46 1.77 18
47 2.36 24
50 12.18 122
51 36.27 363
52 14.73 147
53 38.42 384
54 8.47 85
55 25.49 255
56 1.88 19
57 5.31 53
59 20.36 204
60 2.5 25
61 5.46 55
62 4.49 45
63 14.48 145
64 4.37 44
65 34.3 343
66 20.85 209
67 36.4 364
68 14.63 146
69 13.2 132
70 4.43 44
71 19.47 195
72 1.25 13
73 1.26 13
74 8.97 90
75 3.9 39
76 2.88 29
77 57.78 578
78 77.66 777
79 47.27 473
80 11.96 120
81 32.7 327
82 9.41 94
83 6.41 64
84 1.31 13
85 2.74 27
86 1.45 15
87 1.07 11
89 6.58 66
90 6.94 69
91 99.99 999
92 20.4 204
93 10.64 106
94 7.57 76
95 30.16 302
96 39.96 400
97 7.99 80
98 3.73 37
99 3.93 39
100 1.38 14
101 1.78 18
102 6.8 68
103 14.53 145
104 7.3 73
105 20.5 205
106 19.49 195
107 19.32 193
108 6 60
109 5.77 58
110 2.42 24
111 3.64 36
117 2.35 24
118 5.83 58
119 45.57 456
120 63.24 632
121 21.25 213
123 3.76 38
124 12.36 124
125 2.9 29
127 2.12 21
128 3 30
129 1.41 14
130 5.46 55
131 11.03 110
132 2.3 23
133 2.77 28
134 2.27 23
135 11.13 111
136 3.79 38
137 5.1 51
138 2.13 21
139 7.4 74
140 1.2 12
146 2.63 26
147 43.11 431
148 79.82 798
149 17.29 173
150 2.39 24
151 5.8 58
152 3.08 31
158 2.66 27
159 2.23 22
161 1.51 15
162 21.91 219
163 4.34 43
164 1.71 17
165 6.49 65
166 2.15 22
175 7.29 73
176 34.91 349
177 9.84 98
178 1.63 16
179 6.93 69
180 26.62 266
181 3.15 32
190 16.61 166
191 2.61 26
194 3.69 37
195 6.29 63
208 7.45 75
209 1.29 13
226 4.01 40
//