ACCESSION: MSBNK-RIKEN_NPDepo-CB000095
RECORD_TITLE: Thalsimine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C38H40N2O7
COMMENT: Bottle Name:Thalsimine
COMMENT: PRIME Parent Name:Thalsimine
COMMENT: PRIME in-house No.:V0308
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids
CH$NAME: 5,6,6',7,12-Pentamethoxy-2-methyl-1',2'-didehydroberbaman
CH$NAME: (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.2(3,6).1(8,12).1(14,18).0(22,36).0(27,31))hexatriaconta-1(30),3(33),4,6(34),8,10,12(35),18(36),19,21,24(32),25,27(31)-tridecaene
CH$NAME: Thalsimine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C38H40N2O7
CH$EXACT_MASS: 636.7517
CH$SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)N(C)CC3
CH$IUPAC: InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1
CH$LINK: CAS
5525-36-0
CH$LINK: CHEMSPIDER
321828
CH$LINK: INCHIKEY
YWNUNVSMOKMJMG-GDLZYMKVSA-N
CH$LINK: PUBCHEM
CID:16396622
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0049001000-c2b4cb26d8adbe13f676
PK$NUM_PEAK: 313
PK$PEAK: m/z int. rel.int.
121.5000 322261.0938 25
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121.7000 296735.4375 23
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