MassBank Record: MSBNK-IPB_Halle-PB005926
ACCESSION: MSBNK-IPB_Halle-PB005926
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2522
COMMENT: CONFIDENCE confident structure
CH$NAME: Tetrahydropapaveroline
CH$NAME: 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C16H17NO4
CH$EXACT_MASS: 287.11576
CH$SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
CH$LINK: INCHIKEY
ABXZOXDTHTTZJW-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:18519
CH$LINK: COMPTOX
DTXSID70963850
AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03k9-0920000000-0fea3d6de92f4642847e
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
115.052 2732.733 272
116.054 270.270 26
117.044 10.010 0
117.065 20.020 1
118.061 70.070 6
119.046 100.100 9
121.065 30.030 2
123.042 9259.259 924
124.046 520.520 51
125.051 10.010 0
128.059 10.010 0
130.038 10.010 0
131.047 180.180 17
133.063 310.310 30
134.062 30.030 2
135.040 50.050 4
136.050 80.080 7
137.058 1111.111 110
138.061 70.070 6
141.070 20.020 1
142.042 10.010 0
142.073 10.010 0
143.047 5835.836 582
144.052 790.791 78
145.060 70.070 6
146.057 140.140 13
147.043 520.520 51
148.042 100.100 9
149.046 1061.061 105
149.066 20.020 1
150.057 50.050 4
151.053 20.020 1
152.061 100.100 9
153.066 100.100 9
154.075 30.030 2
155.050 10.010 0
155.084 60.060 5
160.051 200.200 19
160.998 10.010 0
161.057 2072.072 206
162.064 380.380 37
163.043 10.010 0
163.065 50.050 4
164.068 10000.000 999
165.071 930.931 92
167.081 60.060 5
167.167 10.010 0
168.054 70.070 6
169.063 70.070 6
169.098 40.040 3
170.107 10.010 0
173.054 30.030 2
176.060 50.050 4
177.068 100.100 9
178.076 1151.151 114
179.082 2172.172 216
180.085 210.210 20
181.063 180.180 17
182.038 10.010 0
182.070 150.150 14
183.076 50.050 4
184.049 10.010 0
184.070 10.010 0
186.067 10.010 0
187.069 10.010 0
189.065 350.350 34
190.072 70.070 6
192.053 70.070 6
193.058 30.030 2
195.078 100.100 9
196.047 10.010 0
197.059 190.190 18
197.079 70.070 6
198.060 50.050 4
199.068 30.030 2
200.085 10.010 0
205.060 160.160 15
206.070 160.160 15
207.077 1891.892 188
207.155 10.010 0
208.081 340.340 33
208.246 10.010 0
209.057 40.040 3
209.103 10.010 0
210.065 2182.182 217
210.151 20.020 1
211.069 460.460 45
212.067 10.010 0
212.091 10.010 0
213.056 210.210 20
213.088 50.050 4
214.056 70.070 6
214.108 10.010 0
217.058 100.100 9
217.702 10.010 0
218.065 70.070 6
220.053 90.090 8
221.054 160.160 15
222.070 10.010 0
223.070 190.190 18
224.077 120.120 11
225.087 1321.321 131
226.056 20.020 1
226.086 180.180 17
227.066 70.070 6
228.072 60.060 5
232.983 10.010 0
234.065 150.150 14
235.072 670.671 66
236.078 240.240 23
237.052 100.100 9
238.060 540.540 53
239.066 380.380 37
240.074 30.030 2
241.039 30.030 2
242.054 560.561 55
243.057 80.080 7
249.059 10.010 0
251.066 30.030 2
252.076 10.010 0
253.081 400.400 39
254.083 60.060 5
254.156 10.010 0
255.063 130.130 12
255.120 10.010 0
256.069 890.891 88
256.143 10.010 0
257.070 90.090 8
263.904 10.010 0
264.917 10.010 0
270.416 10.010 0
271.079 20.020 1
//