MassBank Record: WA001028



 Diacetylmorphine (Heroin); LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001028
RECORD_TITLE: Diacetylmorphine (Heroin); LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0497000000-d304d98702a0001537cc PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 105 8 8 108 20 20 121 12 12 123 8 8 132 8 8 137 8 8 141 8 8 144 12 12 145 8 8 146 12 12 147 8 8 153 12 12 155 12 12 158 8 8 159 8 8 161 20 20 162 8 8 165 125 125 166 20 20 167 8 8 169 12 12 173 20 20 178 8 8 179 24 24 181 74 74 183 71 71 184 8 8 185 20 20 187 24 24 191 94 94 193 215 215 194 35 35 195 8 8 197 12 12 199 20 20 201 63 63 202 16 16 203 24 24 207 43 43 209 168 168 210 16 16 211 345 345 212 59 59 213 8 8 219 110 110 220 20 20 221 27 27 222 24 24 223 8 8 225 39 39 226 8 8 227 39 39 229 51 51 235 12 12 237 110 110 238 20 20 239 27 27 240 39 39 241 8 8 243 8 8 250 20 20 251 12 12 252 8 8 253 27 27 255 20 20 266 24 24 267 12 12 268 360 360 269 71 71 270 8 8 271 8 8 286 31 31 310 67 67 311 12 12 328 184 184 329 35 35 370 999 999 371 208 208 372 20 20 388 8 8 //