ACCESSION: MSBNK-Waters-WA001030
RECORD_TITLE: Diacetylmorphine (Heroin); LC-ESI-Q; MS; POS; 15 V, 45 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 15 V, 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00di-0009000000-b719d93ecd43006cb8a0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  328 16 16
  368 8 8
  370 999 999
  371 243 243
  372 31 31
//