ACCESSION: MSBNK-RIKEN_NPDepo-NGA01326
RECORD_TITLE: Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0000009000-aac7229d04fd47e3e4ea
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  608.4 0.76 0
  608.5 2.63 2
  608.6 8.29 8
  608.7 19.57 19
  608.8 35.45 35
  608.9 51.29 51
  609.0 63.38 63
  609.1 74.29 74
  609.2 88.31 88
  609.3 100.0 99
  609.4 95.0 94
  609.5 67.58 67
  609.6 31.08 31
  609.7 5.27 5
  609.8 0.14 0
//