ACCESSION: MSBNK-RIKEN_NPDepo-NGA03262
RECORD_TITLE: laudanosine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C21H27NO4
COMMENT: Bottle Name:Laudanosine
COMMENT: PRIME Parent Name:Laudanosine
COMMENT: PRIME in-house No.:V0357
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Morphine alkaloids

CH$NAME: Laudanoside
CH$NAME: N-Methyltetrahydropapaverine
CH$NAME: 6,7-Dimethoxy-2-methyl-1-veratryl-1,2,3,4-tetrahydroisoquinoline
CH$NAME: 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CH$NAME: laudanosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.4536
CH$SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: CAS 2688-77-9
CH$LINK: CHEMSPIDER 66114
CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15548

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$SPLASH: splash10-0a4i-0193000000-6ac7ee4163e7fb0b9a30
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  150.6 1.63 1
  150.7 2.76 2
  150.8 4.13 4
  150.9 5.63 5
  151.0 6.97 6
  151.1 7.7 7
  151.2 7.55 7
  151.3 6.47 6
  151.4 4.63 4
  151.5 2.47 2
  188.5 1.27 1
  188.6 2.4 2
  188.7 4.02 4
  188.8 6.25 6
  188.9 8.95 8
  189.0 11.48 11
  189.1 13.05 13
  189.2 13.22 13
  189.3 11.9 11
  189.4 9.19 9
  189.5 5.62 5
  189.6 2.29 2
  205.3 0.57 0
  205.4 2.42 2
  205.5 6.95 6
  205.6 15.17 15
  205.7 27.73 27
  205.8 44.66 44
  205.9 64.42 64
  206.0 83.18 83
  206.1 96.17 96
  206.2 100.0 99
  206.3 92.94 92
  206.4 74.38 74
  206.5 47.21 47
  206.6 19.9 19
  206.7 1.92 1
  326.7 1.81 1
  326.8 3.1 3
  326.9 4.65 4
  327.0 6.05 6
  327.1 6.96 6
  327.2 7.34 7
  327.3 7.19 7
  327.4 6.19 6
  327.5 4.22 4
  327.6 1.89 1
  357.5 1.01 1
  357.6 2.51 2
  357.7 4.89 4
  357.8 8.5 8
  357.9 13.52 13
  358.0 19.36 19
  358.1 24.74 24
  358.2 28.29 28
  358.3 28.81 28
  358.4 25.31 25
  358.5 17.9 17
  358.6 8.94 8
  358.7 2.0 1
//