MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004113
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004113
RECORD_TITLE: ORTHO-CHLORO-3-HYDROXYDIAZEPAM; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ORTHO-CHLORO-3-HYDROXYDIAZEPAM
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12Cl2N2O2
CH$EXACT_MASS: 334.02758
CH$SMILES: Clc(c3)cc(c(c3)2)C(=NC(O)C(=O)N(C)2)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
CH$LINK: INCHIKEY
FJIKWRGCXUCUIG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40862442
AC$INSTRUMENT: HITACHI M-68
AC$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$SPLASH: splash10-0a4i-1219000000-503deaa645713d28cd79
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
15 1.7 17
18 6.5 65
39 1.3 13
50 1.5 15
51 2.6 26
63 2.2 22
69 1.8 18
74 0.16 2
75 5.1 51
76 2.7 27
77 3.2 32
88 0.19 2
89 1.7 17
99 1.7 17
100 1.4 14
101 0.1 1
102 5.4 54
103 2 20
110 1.1 11
111 0.45 5
112 1.7 17
113 2.2 22
114 1.5 15
117 0.26 3
117.5 1.8 18
121.5 1.2 12
124 1.5 15
125 0.23 2
126 1.3 13
127 1.3 13
132 1 10
135 0.12 1
136 1.2 12
137 1.3 13
138 4.8 48
139 0.36 4
140 4.1 41
141 1.2 12
150 2.7 27
151 0.34 3
152 3.3 33
153 1.3 13
154 1 10
163 0.24 2
164 2.7 27
165 4.7 47
166 1.6 16
167 0.14 1
176 1 10
177 4.8 48
178 2.2 22
179 0.14 1
191 1.6 16
192 1.7 17
193 1.8 18
195 0.24 2
199 1.7 17
200 1 10
201 1 10
214 0.16 2
226 1.3 13
227 2.2 22
228 3 30
229 0.13 1
235 1.1 11
241 1 10
242 1.2 12
243 0.18 2
255 4.5 45
256 1.6 16
257 1.5 15
261 0.11 1
262 2.5 25
263 1.3 13
264 1.6 16
269 0.24 2
270 1 10
271 1.9 19
273 1.5 15
275 0.1 1
277 1.2 12
289 5.4 54
290 3.4 34
291 0.61 6
292 2.3 23
293 2.5 25
299 1.6 16
305 99.99 999
306 17 170
307 65 650
308 10.2 102
309 1.04 10
310 1.8 18
334 13 130
335 2.6 26
336 0.8 8
337 1.6 16
338 1.4 14
//