ACCESSION: MSBNK-RIKEN_NPDepo-NGA00073
RECORD_TITLE: Narcotine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00di-0091000000-7f9e372dc540b70d6e5a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  178.7 2.48 2
  178.8 4.22 4
  178.9 6.1 6
  179.0 7.45 7
  179.1 7.93 7
  179.2 7.58 7
  179.3 6.5 6
  179.4 4.69 4
  179.5 2.48 2
  219.2 2.05 2
  219.3 3.61 3
  219.4 6.29 6
  219.5 9.99 9
  219.6 16.03 16
  219.7 27.59 27
  219.8 46.56 46
  219.9 69.75 69
  220.0 89.74 89
  220.1 100.0 99
  220.2 98.37 98
  220.3 85.68 85
  220.4 63.85 63
  220.5 37.41 37
  220.6 14.14 14
  220.7 1.34 1
  352.6 2.99 2
  352.7 4.99 4
  352.8 8.69 8
  352.9 13.33 13
  353.0 17.42 17
  353.1 19.66 19
  353.2 19.53 19
  353.3 16.91 16
  353.4 12.05 12
  353.5 6.25 6
  353.6 1.59 1
//