ACCESSION: MSBNK-RIKEN_NPDepo-NGA01047
RECORD_TITLE: Cryptopine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Cryptolepine-type alkaloids

CH$NAME: Cryptopine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₃NO₅
CH$EXACT_MASS: 369.4212
CH$SMILES: COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3
CH$LINK: CAS 482-74-6
CH$LINK: CHEMSPIDER 65491
CH$LINK: INCHIKEY XPOJSWHIKCNLEQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40197463
CH$LINK: PUBCHEM CID:72616

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$SPLASH: splash10-00di-0109000000-e31d30fed8d21ba6e532
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  164.6 2.08 2
  164.7 3.63 3
  164.8 6.08 6
  164.9 9.06 9
  165.0 11.56 11
  165.1 12.69 12
  165.2 12.36 12
  165.3 10.88 10
  165.4 8.29 8
  165.5 4.87 4
  165.6 1.68 1
  203.6 1.76 1
  203.7 3.12 3
  203.8 5.05 5
  203.9 7.22 7
  204.0 9.03 9
  204.1 9.95 9
  204.2 9.88 9
  204.3 9.0 8
  204.4 7.35 7
  204.5 5.07 5
  369.3 0.81 0
  369.4 2.44 2
  369.5 5.26 5
  369.6 9.66 9
  369.7 17.35 17
  369.8 31.09 31
  369.9 51.58 51
  370.0 74.5 74
  370.1 92.43 92
  370.2 100.0 99
  370.3 95.48 95
  370.4 78.76 78
  370.5 52.21 52
  370.6 23.8 23
  370.7 3.81 3
//