ACCESSION: MSBNK-RIKEN_NPDepo-NGA00745
RECORD_TITLE: Thalicarpine; 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: 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$SPLASH: splash10-0002-0000009000-cc7127aa65f07bf04778
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  696.4 0.15 0
  696.5 2.27 2
  696.6 7.47 7
  696.7 15.97 15
  696.8 24.73 24
  696.9 34.3 34
  697.0 50.98 50
  697.1 76.72 76
  697.2 98.6 98
  697.3 97.9 97
  697.4 71.89 71
  697.5 38.49 38
  697.6 16.25 16
  697.7 8.33 8
  697.8 4.98 4
//