MassBank Record: NGA01328



 Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01328
RECORD_TITLE: Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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-0000019000-9e054c6e2b5b5c91c513 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 565.5 1.3 1 565.6 3.15 3 565.7 5.8 5 565.8 8.89 8 565.9 12.61 12 566.0 16.26 16 566.1 17.26 17 566.2 13.95 13 566.3 8.46 8 566.4 4.39 4 608.2 1.47 1 608.3 3.2 3 608.4 5.31 5 608.5 6.65 6 608.6 7.41 7 608.7 10.79 10 608.8 21.97 21 608.9 43.8 43 609.0 71.45 71 609.1 93.04 92 609.2 100.0 99 609.3 94.33 94 609.4 81.37 81 609.5 61.29 61 609.6 34.7 34 609.7 10.41 10 609.8 0.06 0 //