ACCESSION: MSBNK-RIKEN_NPDepo-NGA01325
RECORD_TITLE: Lauberine; 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: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: Lauberine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₇H₄₀N₂O₆
CH$EXACT_MASS: 608.7412
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
CH$LINK: PUBCHEM CID:16395648

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
//