ACCESSION: MSBNK-NaToxAq-NA003047
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2252
CH$NAME: Papaverin
CH$NAME: Papaverine
CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H21NO4
CH$EXACT_MASS: 339.1471
CH$SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
CH$IUPAC: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
CH$LINK: CAS
58-74-2
CH$LINK: CHEBI
28241
CH$LINK: KEGG
C06533
CH$LINK: PUBCHEM
CID:4680
CH$LINK: INCHIKEY
XQYZDYMELSJDRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4518
CH$LINK: COMPTOX
DTXSID4023418
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.588 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-00di-0964000000-7dceaa159eeed32a850c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.5
91.0543 C7H7+ 1 91.0542 0.37
95.0491 C6H7O+ 1 95.0491 0.06
103.0544 C8H7+ 1 103.0542 1.61
107.0492 C7H7O+ 1 107.0491 0.58
108.0572 C7H8O+ 1 108.057 2.21
115.0542 C9H7+ 1 115.0542 -0.34
116.0497 C8H6N+ 1 116.0495 1.61
117.0699 C9H9+ 1 117.0699 0.08
118.0651 C8H8N+ 1 118.0651 -0.27
121.0647 C8H9O+ 1 121.0648 -0.69
123.044 C7H7O2+ 1 123.0441 -0.22
128.0495 C9H6N+ 1 128.0495 0.21
129.0571 C9H7N+ 1 129.0573 -1.33
130.0415 C9H6O+ 1 130.0413 1.31
130.0651 C9H8N+ 1 130.0651 0.09
131.0493 C9H7O+ 1 131.0491 0.95
131.0729 C9H9N+ 1 131.073 -0.49
132.0569 C9H8O+ 1 132.057 -0.67
133.0285 C8H5O2+ 1 133.0284 0.43
133.0644 C9H9O+ 1 133.0648 -3.07
135.0441 C8H7O2+ 1 135.0441 0.54
136.0522 C8H8O2+ 1 136.0519 2.1
138.0677 C8H10O2+ 1 138.0675 1.07
140.0493 C10H6N+ 1 140.0495 -1.58
141.0573 C10H7N+ 1 141.0573 -0.06
142.0651 C10H8N+ 1 142.0651 0.15
143.0725 C10H9N+ 1 143.073 -3.17
144.0445 C9H6NO+ 1 144.0444 0.61
144.0572 C10H8O+ 1 144.057 1.55
144.0809 C10H10N+ 1 144.0808 0.55
145.0648 C10H9O+ 1 145.0648 -0.16
146.0598 C9H8NO+ 1 146.06 -1.5
146.0725 C10H10O+ 1 146.0726 -0.79
147.0804 C10H11O+ 1 147.0804 -0.38
148.0518 C9H8O2+ 1 148.0519 -0.22
151.0754 C9H11O2+ 1 151.0754 -0.04
155.0365 C10H5NO+ 1 155.0366 -0.21
155.0734 C11H9N+ 1 155.073 3.08
156.0444 C10H6NO+ 1 156.0444 -0.02
157.0519 C10H7NO+ 1 157.0522 -1.87
157.0888 C11H11N+ 1 157.0886 1.08
158.0601 C10H8NO+ 1 158.06 0.16
159.0678 C10H9NO+ 1 159.0679 -0.51
160.0518 C10H8O2+ 1 160.0519 -0.38
160.0755 C10H10NO+ 1 160.0757 -0.99
161.0597 C10H9O2+ 1 161.0597 -0.29
162.0675 C10H10O2+ 1 162.0675 -0.2
170.0602 C11H8NO+ 1 170.06 0.66
171.0678 C11H9NO+ 1 171.0679 -0.15
172.0394 C10H6NO2+ 1 172.0393 0.35
172.0732 C8H12O4+ 1 172.073 1.24
174.055 C10H8NO2+ 1 174.055 0.18
174.0673 C11H10O2+ 1 174.0675 -1.5
174.0914 C11H12NO+ 1 174.0913 0.39
175.0753 C11H11O2+ 1 175.0754 -0.44
183.0678 C12H9NO+ 1 183.0679 -0.43
186.055 C11H8NO2+ 1 186.055 0.06
187.0628 C11H9NO2+ 1 187.0628 -0.02
188.0707 C11H10NO2+ 1 188.0706 0.63
189.0784 C11H11NO2+ 1 189.0784 -0.01
190.0865 C11H12NO2+ 1 190.0863 1.2
200.0704 C12H10NO2+ 1 200.0706 -0.92
202.0862 C12H12NO2+ 1 202.0863 -0.31
204.0655 C11H10NO3+ 1 204.0655 -0.12
209.0841 C14H11NO+ 1 209.0835 2.84
219.1046 C16H13N+ 1 219.1043 1.52
220.0755 C15H10NO+ 1 220.0757 -0.88
221.0838 C15H11NO+ 1 221.0835 1.4
222.0919 C15H12NO+ 1 222.0913 2.42
223.0995 C15H13NO+ 1 223.0992 1.45
224.107 C15H14NO+ 1 224.107 0.22
227.0943 C14H13NO2+ 1 227.0941 0.78
234.0919 C16H12NO+ 1 234.0913 2.22
235.0993 C16H13NO+ 1 235.0992 0.65
236.1074 C16H14NO+ 1 236.107 1.75
237.0787 C15H11NO2+ 1 237.0784 1.34
238.0862 C15H12NO2+ 1 238.0863 -0.07
240.1018 C15H14NO2+ 1 240.1019 -0.38
241.1103 C15H15NO2+ 1 241.1097 2.48
248.0717 C16H10NO2+ 1 248.0706 4.24
248.1074 C17H14NO+ 1 248.107 1.68
249.1146 C17H15NO+ 1 249.1148 -0.77
250.0865 C16H12NO2+ 1 250.0863 1.11
251.0945 C16H13NO2+ 1 251.0941 1.84
252.1018 C16H14NO2+ 1 252.1019 -0.33
254.1176 C16H16NO2+ 1 254.1176 -0.01
262.086 C17H12NO2+ 1 262.0863 -0.94
263.0941 C17H13NO2+ 1 263.0941 -0.06
264.1022 C17H14NO2+ 1 264.1019 0.93
266.0814 C16H12NO3+ 1 266.0812 0.97
266.1176 C17H16NO2+ 1 266.1176 0.25
267.0897 C16H13NO3+ 1 267.089 2.64
278.0804 C17H12NO3+ 1 278.0812 -2.59
278.1175 C18H16NO2+ 1 278.1176 -0.32
279.0891 C17H13NO3+ 1 279.089 0.43
280.0968 C17H14NO3+ 1 280.0968 -0.16
281.1052 C17H15NO3+ 1 281.1046 1.97
282.1125 C17H16NO3+ 1 282.1125 0.18
292.0967 C18H14NO3+ 1 292.0968 -0.48
294.1123 C18H16NO3+ 1 294.1125 -0.46
295.1205 C18H17NO3+ 1 295.1203 0.84
296.1281 C18H18NO3+ 1 296.1281 -0.13
306.1127 C19H16NO3+ 1 306.1125 0.65
308.0918 C18H14NO4+ 1 308.0917 0.09
308.1281 C19H18NO3+ 1 308.1281 0.06
309.0996 C18H15NO4+ 1 309.0996 0.15
322.1072 C19H16NO4+ 1 322.1074 -0.57
324.1229 C19H18NO4+ 1 324.123 -0.27
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
77.0384 2879.4 5
91.0543 4321.7 7
95.0491 30902.7 53
103.0544 3700.6 6
107.0492 5990.1 10
108.0572 2994.7 5
115.0542 22431 38
116.0497 6386.3 11
117.0699 6317.3 10
118.0651 3326.9 5
121.0647 4682.7 8
123.044 82836.9 143
128.0495 25219.7 43
129.0571 7175.6 12
130.0415 2635.1 4
130.0651 11030.6 19
131.0493 11946.3 20
131.0729 7472 12
132.0569 6062.7 10
133.0285 2803.8 4
133.0644 5027.3 8
135.0441 7666.5 13
136.0522 4503.6 7
138.0677 7440 12
140.0493 6703 11
141.0573 11399.8 19
142.0651 33709.1 58
143.0725 6228.7 10
144.0445 9781.4 16
144.0572 1850.5 3
144.0809 7918.9 13
145.0648 8714.6 15
146.0598 7802.5 13
146.0725 2154.6 3
147.0804 5770.8 10
148.0518 18755.3 32
151.0754 9607.5 16
155.0365 8409.8 14
155.0734 4329 7
156.0444 50068 86
157.0519 12852.2 22
157.0888 3762.6 6
158.0601 96553.2 167
159.0678 50155.7 87
160.0518 5184.1 9
160.0755 13837.4 24
161.0597 6375.1 11
162.0675 3551.3 6
170.0602 28500.1 49
171.0678 531595.2 923
172.0394 8461.7 14
172.0732 47493.6 82
174.055 10959.9 19
174.0673 2642.2 4
174.0914 8946.6 15
175.0753 29964.2 52
183.0678 4265.6 7
186.055 94820 164
187.0628 101756.8 176
188.0707 21761.3 37
189.0784 31757.4 55
190.0865 5816 10
200.0704 4346.3 7
202.0862 483873.6 840
204.0655 4644.5 8
209.0841 4170.4 7
219.1046 2392 4
220.0755 6754.3 11
221.0838 4576.6 7
222.0919 4587.6 7
223.0995 6432.9 11
224.107 9990 17
227.0943 5641 9
234.0919 6707.3 11
235.0993 15423.1 26
236.1074 7205.4 12
237.0787 4557.8 7
238.0862 7465.6 12
240.1018 27839.3 48
241.1103 10353.4 17
248.0717 2996.2 5
248.1074 6748.5 11
249.1146 4950 8
250.0865 10466.6 18
251.0945 17595.6 30
252.1018 46924.5 81
254.1176 10757.8 18
262.086 7033.9 12
263.0941 19260.4 33
264.1022 24253.9 42
266.0814 5993.5 10
266.1176 36187.7 62
267.0897 4752.3 8
278.0804 5962.6 10
278.1175 11318.6 19
279.0891 26127.7 45
280.0968 139206.9 241
281.1052 15668 27
282.1125 31031.7 53
292.0967 5231.4 9
294.1123 44528.4 77
295.1205 11721.5 20
296.1281 84507.5 146
306.1127 3458.2 6
308.0918 155860 270
308.1281 8658.6 15
309.0996 46001.1 79
322.1072 19905.4 34
324.1229 575168.2 999
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