ACCESSION: MSBNK-RIKEN_NPDepo-NGA00969
RECORD_TITLE: Tazettine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-01q9-0009000000-acfc03b6bef466b99dd6
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  313.3 0.72 0
  313.4 2.46 2
  313.5 5.45 5
  313.6 10.41 10
  313.7 19.41 19
  313.8 34.46 34
  313.9 54.66 54
  314.0 75.32 75
  314.1 90.64 90
  314.2 96.92 96
  314.3 92.32 92
  314.4 75.7 75
  314.5 49.28 49
  314.6 21.52 21
  314.7 2.75 2
  331.3 0.56 0
  331.4 2.35 2
  331.5 5.41 5
  331.6 10.0 9
  331.7 18.18 18
  331.8 32.89 32
  331.9 53.98 53
  332.0 76.3 76
  332.1 93.06 92
  332.2 100.0 99
  332.3 95.32 95
  332.4 78.22 78
  332.5 51.37 51
  332.6 23.33 23
  332.7 4.04 4
//