ACCESSION: MSBNK-RIKEN_NPDepo-NGA00748
RECORD_TITLE: Thalicarpine; 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: Formula(Parent): C41H48N2O8
COMMENT: Bottle Name:Thalicarpine hydrochloride
COMMENT: PRIME Parent Name:Thalicarpine
COMMENT: PRIME in-house No.:V0344
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Thaliblastine
CH$NAME: Taliblastine
CH$NAME: Thalicarpin
CH$NAME: Taliblastin
CH$NAME: Thalicarpine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₄₁H₄₈N₂O₈
CH$EXACT_MASS: 696.8483
CH$SMILES: COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC
CH$IUPAC: InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3
CH$LINK: CAS 5373-42-2
CH$LINK: CHEMSPIDER 20178 530199
CH$LINK: INCHIKEY ZCTJIMXXSXQXRI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:609931

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$SPLASH: splash10-0002-0000409000-82ffd9671a18f2826cc1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  442.0 3.11 3
  442.1 4.96 4
  442.2 10.96 10
  442.3 21.68 21
  442.4 33.53 33
  442.5 40.98 40
  442.6 40.7 40
  442.7 33.01 32
  442.8 21.32 21
  442.9 11.17 11
  696.2 4.84 4
  696.3 8.15 8
  696.4 12.34 12
  696.5 13.76 13
  696.6 10.24 10
  696.8 1.87 1
  696.9 9.39 9
  697.0 30.65 30
  697.1 62.85 62
  697.2 92.11 92
  697.3 98.7 98
  697.4 74.79 74
  697.5 35.71 35
  697.6 6.21 6
//