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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01328
RECORD_TITLE: Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0000019000-9e054c6e2b5b5c91c513
PK$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
//

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