ACCESSION: MSBNK-RIKEN_NPDepo-NGA03261
RECORD_TITLE: laudanosine; 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: 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$SPLASH: splash10-0a4i-0790000000-ac84f7db8b49855ce4a9
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  150.4 1.95 1
  150.5 3.42 3
  150.6 6.05 6
  150.7 10.17 10
  150.8 15.98 15
  150.9 22.67 22
  151.0 28.2 28
  151.1 30.63 30
  151.2 29.53 29
  151.3 25.6 25
  151.4 19.4 19
  151.5 11.66 11
  151.6 4.4 4
  164.7 2.3 2
  164.8 3.69 3
  164.9 5.48 5
  165.0 7.19 7
  165.1 8.24 8
  165.2 8.41 8
  165.3 7.69 7
  165.4 6.08 6
  165.5 3.76 3
  173.6 2.08 2
  173.7 3.28 3
  173.8 5.03 5
  173.9 7.07 7
  174.0 8.63 8
  174.1 9.23 9
  174.2 8.96 8
  174.3 7.96 7
  174.4 6.14 6
  174.5 3.67 3
  188.4 1.48 1
  188.5 2.68 2
  188.6 5.04 5
  188.7 9.05 9
  188.8 14.91 14
  188.9 21.69 21
  189.0 27.38 27
  189.1 30.16 30
  189.2 29.58 29
  189.3 26.01 25
  189.4 19.81 19
  189.5 11.97 11
  189.6 4.89 4
  205.3 0.87 0
  205.4 2.51 2
  205.5 6.28 6
  205.6 13.4 13
  205.7 25.2 25
  205.8 42.57 42
  205.9 64.12 64
  206.0 84.82 84
  206.1 98.12 98
  206.2 100.0 99
  206.3 89.84 89
  206.4 68.93 68
  206.5 41.5 41
  206.6 16.03 16
  206.7 1.35 1
//