ACCESSION: MSBNK-IPB_Halle-PB005881
RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2441
COMMENT: CONFIDENCE confident structure

CH$NAME: Laudanosine
CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.19401
CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
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: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15548

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0079000000-7c4d9c2e5dbc7053b062
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  151.074 270.270 26
  152.076 10.010 0
  158.072 10.010 0
  165.089 120.120 11
  166.092 10.010 0
  174.067 40.040 3
  177.087 10.010 0
  188.103 10.010 0
  189.089 630.631 62
  190.090 90.090 8
  191.096 30.030 2
  192.100 10.010 0
  203.104 10.010 0
  205.979 10.010 0
  206.115 10000.000 999
  207.118 950.951 94
  208.122 10.010 0
  220.131 10.010 0
  255.133 30.030 2
  264.111 20.020 1
  268.106 10.010 0
  281.113 10.010 0
  283.128 50.050 4
  284.135 20.020 1
  295.128 80.080 7
  296.137 210.210 20
  297.140 50.050 4
  298.128 10.010 0
  299.122 10.010 0
  300.134 20.020 1
  301.140 10.010 0
  312.132 70.070 6
  313.133 10.010 0
  315.154 380.380 37
  316.159 50.050 4
  326.170 20.020 1
  327.155 2262.262 225
  328.159 380.380 37
  329.170 100.100 9
  330.175 10.010 0
  341.171 20.020 1
  343.173 10.010 0
  358.197 9049.049 903
  359.200 1551.552 154
  360.203 40.040 3
//