MassBank Record: JP004113

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ORTHO-CHLORO-3-HYDROXYDIAZEPAM; EI-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: JP004113
RECORD_TITLE: ORTHO-CHLORO-3-HYDROXYDIAZEPAM; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 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 //