ACCESSION: MSBNK-RIKEN_NPDepo-NGA00971
RECORD_TITLE: Tazettine; 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: Isoquinoline alkaloids, Amaryllidaceae alkaloids

CH$NAME: Tazettine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₁NO₅
CH$EXACT_MASS: 331.3718
CH$SMILES: CO[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@@H]3C1)OCO5
CH$IUPAC: InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16-,17+,18-/m1/s1
CH$LINK: CAS 507-79-9
CH$LINK: CHEMSPIDER 4479445
CH$LINK: INCHIKEY YLWAQARRNQVEHD-GQAVTEOGSA-N
CH$LINK: PUBCHEM CID:11873227

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$SPLASH: splash10-03di-0009000000-079f6fd01667065ff93d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  180.6 1.94 1
  180.7 3.33 3
  180.8 5.17 5
  180.9 7.13 7
  181.0 8.72 8
  181.1 9.53 9
  181.2 9.39 9
  181.3 8.26 8
  181.4 6.14 6
  181.5 3.46 3
  313.3 1.11 1
  313.4 2.72 2
  313.5 5.14 5
  313.6 9.27 9
  313.7 17.28 17
  313.8 31.6 31
  313.9 52.35 52
  314.0 75.2 75
  314.1 92.99 92
  314.2 100.0 99
  314.3 93.82 93
  314.4 74.65 74
  314.5 46.56 46
  314.6 18.89 18
  314.7 1.61 1
//