ACCESSION: MSBNK-Waters-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: 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 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
//