MassBank Record: WA001027



 Diacetylmorphine (Heroin); LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001027
RECORD_TITLE: Diacetylmorphine (Heroin); LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Diacetylmorphine (Heroin) CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H23NO5 CH$EXACT_MASS: 369.15762 CH$SMILES: CC(=O)Oc(c5)c(O4)c(c(c5)1)C(C2)(C34)C([H])(C=CC(OC(C)=O)3)C(N(C)C2)C1 CH$IUPAC: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 CH$LINK: CAS 561-27-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 11.650 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-030u-0972000000-c13d45894eabec47d5d5 PK$NUM_PEAK: 138 PK$PEAK: m/z int. rel.int. 103 12 12 105 31 31 107 24 24 108 59 59 109 12 12 115 27 27 117 59 59 118 12 12 119 8 8 120 8 8 121 51 51 123 43 43 129 20 20 131 31 31 132 35 35 133 31 31 134 8 8 135 8 8 137 24 24 141 63 63 143 16 16 144 39 39 145 74 74 146 43 43 147 59 59 148 8 8 149 8 8 152 16 16 153 200 200 154 24 24 155 125 125 156 12 12 157 71 71 158 35 35 159 27 27 160 20 20 161 55 55 162 27 27 165 764 764 166 157 157 167 55 55 168 24 24 169 71 71 170 12 12 171 43 43 172 8 8 173 106 106 174 12 12 175 16 16 176 12 12 177 8 8 178 67 67 179 133 133 181 580 580 182 78 78 183 325 325 184 63 63 185 133 133 186 39 39 187 82 82 188 8 8 189 24 24 190 55 55 191 458 458 192 31 31 193 552 552 194 137 137 195 43 43 196 12 12 197 74 74 198 35 35 199 98 98 200 12 12 201 259 259 202 67 67 203 47 47 204 8 8 205 12 12 206 20 20 207 125 125 208 20 20 209 615 615 210 82 82 211 705 705 212 121 121 213 35 35 214 20 20 215 8 8 216 16 16 218 27 27 219 259 259 220 59 59 221 82 82 222 102 102 223 27 27 224 16 16 225 94 94 226 27 27 227 180 180 228 20 20 229 106 106 230 8 8 232 8 8 233 8 8 234 20 20 235 31 31 236 12 12 237 208 208 238 43 43 239 51 51 240 114 114 241 20 20 242 8 8 243 8 8 248 12 12 250 43 43 251 20 20 252 43 43 253 59 59 254 24 24 255 35 35 256 8 8 266 59 59 267 20 20 268 537 537 269 102 102 270 16 16 284 8 8 286 47 47 287 8 8 310 59 59 311 12 12 328 196 196 329 35 35 370 999 999 371 196 196 372 27 27 388 12 12 //