ACCESSION: MSBNK-RIKEN_NPDepo-NGA00747
RECORD_TITLE: Thalicarpine; 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: 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$SPLASH: splash10-0002-0000009000-a9d1d85dbe5125851622
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  696.2 2.46 2
  696.3 4.17 4
  696.4 6.41 6
  696.5 7.98 7
  696.6 9.11 9
  696.7 11.59 11
  696.8 16.14 16
  696.9 21.01 20
  697.0 24.07 24
  697.1 28.11 28
  697.2 42.74 42
  697.3 72.21 72
  697.4 99.72 99
  697.5 98.0 97
  697.6 62.45 62
  697.7 19.88 19
  697.8 0.19 0
//