MassBank Record: MSBNK-IPB_Halle-PB005882
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
//