MassBank Record: NGA01325



 Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01325
RECORD_TITLE: Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Lauberine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C37H40N2O6 CH$EXACT_MASS: 608.7411500000001 CH$SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(O)c(c3CCN1C)Oc1cc3c(cc1OC)CCN(C)[C@@H]3C2 CH$IUPAC: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30+/m1/s1 CH$LINK: CAS 19879-48-2 CH$LINK: INCHIKEY CASHVZNATRNXDE-IHLOFXLRSA-N
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: splash10-0a4i-0000009000-f1d6d0f00375a1487892 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 608.1 0.98 0 608.2 2.15 2 608.3 4.09 4 608.4 6.98 6 608.5 11.6 11 608.6 18.48 18 608.7 25.45 25 608.8 29.86 29 608.9 35.12 35 609.0 49.22 49 609.1 72.47 72 609.2 93.21 93 609.3 100.0 99 609.4 91.4 91 609.5 71.31 71 609.6 44.02 43 609.7 17.13 17 609.8 0.82 0 //