ACCESSION: MSBNK-RIKEN_NPDepo-NGA00075
RECORD_TITLE: Narcotine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Morphine alkaloids

CH$NAME: Narcotine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₂₃NO₇
CH$EXACT_MASS: 413.4311
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: CAS 6035-40-1
CH$LINK: CHEMSPIDER 242139
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N
CH$LINK: COMPTOX DTXSID4023385
CH$LINK: PUBCHEM CID:275196

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0030900000-e230f193c2ec120c89b6
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  219.4 2.45 2
  219.5 3.76 3
  219.6 5.67 5
  219.7 9.59 9
  219.8 16.54 16
  219.9 25.26 25
  220.0 32.57 32
  220.1 36.03 35
  220.2 35.56 35
  220.3 31.97 31
  220.4 25.3 25
  220.5 16.02 16
  220.6 6.74 6
  220.7 0.68 0
  413.2 0.94 0
  413.3 2.53 2
  413.4 4.92 4
  413.5 7.94 7
  413.6 12.77 12
  413.7 22.48 22
  413.8 39.4 39
  413.9 61.6 61
  414.0 83.01 82
  414.1 97.19 97
  414.2 100.0 99
  414.3 89.44 89
  414.4 66.49 66
  414.5 37.56 37
  414.6 12.87 12
  414.7 0.72 0
//