ACCESSION: MSBNK-Waters-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: CC BY-NC

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$LINK: CAS 561-27-3
CH$LINK: INCHIKEY GVGLGOZIDCSQPN-PVHGPHFFSA-N
CH$LINK: COMPTOX DTXSID6046761

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.650 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//