ACCESSION: MSBNK-IPB_Halle-PB005882
RECORD_TITLE: Laudanosine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0394000000-234e708f1e5acd6c3706
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  135.043 10.020 0
  136.051 30.060 2
  139.074 10.020 0
  145.065 10.020 0
  150.065 40.080 3
  151.074 1182.365 117
  152.077 80.160 7
  158.071 90.180 8
  159.077 30.060 2
  162.088 10.020 0
  163.074 20.040 1
  165.089 450.902 44
  166.093 30.060 2
  173.081 10.020 0
  174.066 210.421 20
  175.074 30.060 2
  176.090 10.020 0
  177.088 60.120 5
  178.088 10.020 0
  179.102 10.020 0
  188.102 30.060 2
  189.089 1973.948 196
  190.090 230.461 22
  191.094 100.200 9
  192.099 60.120 5
  193.107 20.040 1
  194.115 10.020 0
  203.103 30.060 2
  204.102 10.020 0
  205.106 10.020 0
  205.984 10.020 0
  206.115 10000.000 999
  207.118 981.964 97
  208.121 20.040 1
  220.131 30.060 2
  223.108 20.040 1
  224.117 30.060 2
  240.112 20.040 1
  241.118 10.020 0
  251.104 10.020 0
  252.111 30.060 2
  253.118 20.040 1
  254.108 10.020 0
  255.134 100.200 9
  256.137 10.020 0
  263.104 10.020 0
  264.111 60.120 5
  265.115 30.060 2
  266.123 20.040 1
  267.130 10.020 0
  268.106 60.120 5
  269.120 30.060 2
  270.122 10.020 0
  280.107 30.060 2
  281.113 100.200 9
  282.118 20.040 1
  283.129 110.220 10
  284.137 100.200 9
  285.132 20.040 1
  287.160 10.020 0
  295.129 140.281 13
  296.137 791.583 78
  297.137 150.301 14
  298.126 30.060 2
  299.126 40.080 3
  300.132 90.180 8
  301.139 40.080 3
  310.149 10.020 0
  312.132 290.581 28
  313.135 50.100 4
  314.147 10.020 0
  315.155 390.782 38
  316.158 50.100 4
  325.138 10.020 0
  326.164 20.040 1
  327.155 2194.389 218
  328.159 380.762 37
  329.169 90.180 8
  330.173 10.020 0
  341.171 10.020 0
  343.173 30.060 2
  358.197 2124.249 211
  359.200 380.762 37
  360.199 10.020 0
//