ACCESSION: MSBNK-NaToxAq-NA003409
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 7.581 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.154
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: splash10-05fr-0952000000-d3699c44ceab9c98d0ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.31
91.0542 C7H7+ 1 91.0542 -0.21
95.0491 C6H7O+ 1 95.0491 -0.16
102.0464 C8H6+ 1 102.0464 -0.49
103.0542 C8H7+ 1 103.0542 -0.18
107.049 C7H7O+ 1 107.0491 -1
108.057 C7H8O+ 1 108.057 0.08
114.0464 C9H6+ 1 114.0464 0.3
115.0542 C9H7+ 1 115.0542 -0.02
116.0495 C8H6N+ 1 116.0495 0.01
116.0622 C9H8+ 1 116.0621 1.5
117.0699 C9H9+ 1 117.0699 0.32
118.0416 C8H6O+ 1 118.0413 2.28
118.0652 C8H8N+ 1 118.0651 0.42
119.0491 C8H7O+ 1 119.0491 -0.1
121.0646 C8H9O+ 1 121.0648 -1.6
123.044 C7H7O2+ 1 123.0441 -0.24
127.0415 C9H5N+ 1 127.0417 -0.94
128.0495 C9H6N+ 1 128.0495 -0.15
129.0572 C9H7N+ 1 129.0573 -0.62
130.0414 C9H6O+ 1 130.0413 0.61
130.0651 C9H8N+ 1 130.0651 -0.14
131.0492 C9H7O+ 1 131.0491 0.15
131.073 C9H9N+ 1 131.073 0.1
132.057 C9H8O+ 1 132.057 -0.08
132.0809 C9H10N+ 1 132.0808 0.91
133.0284 C8H5O2+ 1 133.0284 -0.13
133.0648 C9H9O+ 1 133.0648 0.27
135.0442 C8H7O2+ 1 135.0441 1.01
136.0518 C8H8O2+ 1 136.0519 -0.79
138.0676 C8H10O2+ 1 138.0675 0.76
140.0495 C10H6N+ 1 140.0495 0.41
141.0572 C10H7N+ 1 141.0573 -0.47
142.0651 C10H8N+ 1 142.0651 -0.26
143.0492 C10H7O+ 1 143.0491 0.74
143.0728 C10H9N+ 1 143.073 -0.9
144.0444 C9H6NO+ 1 144.0444 0.11
144.057 C10H8O+ 1 144.057 0.51
144.0804 C10H10N+ 1 144.0808 -2.39
145.0648 C10H9O+ 1 145.0648 -0.13
146.06 C9H8NO+ 1 146.06 -0.01
147.0444 C9H7O2+ 1 147.0441 2.2
147.0804 C10H11O+ 1 147.0804 -0.56
148.0519 C9H8O2+ 1 148.0519 0.12
151.0755 C9H11O2+ 1 151.0754 0.9
155.0366 C10H5NO+ 1 155.0366 0.11
156.0445 C10H6NO+ 1 156.0444 0.39
157.0891 C11H11N+ 1 157.0886 2.95
158.0601 C10H8NO+ 1 158.06 0.18
159.0439 C10H7O2+ 1 159.0441 -0.75
159.0676 C10H9NO+ 1 159.0679 -1.46
160.0512 C10H8O2+ 1 160.0519 -4.56
160.0753 C10H10NO+ 1 160.0757 -2.21
161.0597 C10H9O2+ 1 161.0597 -0.18
170.0601 C11H8NO+ 1 170.06 0.46
171.0679 C11H9NO+ 1 171.0679 -0.08
172.0392 C10H6NO2+ 1 172.0393 -0.39
173.0474 C10H7NO2+ 1 173.0471 1.29
174.0549 C10H8NO2+ 1 174.055 -0.21
174.091 C11H12NO+ 1 174.0913 -1.75
175.0753 C11H11O2+ 1 175.0754 -0.23
183.0676 C12H9NO+ 1 183.0679 -1.29
184.0754 C12H10NO+ 1 184.0757 -1.62
186.0549 C11H8NO2+ 1 186.055 -0.17
187.0628 C11H9NO2+ 1 187.0628 0.24
188.0707 C11H10NO2+ 1 188.0706 0.31
189.0784 C11H11NO2+ 1 189.0784 -0.34
190.0862 C11H12NO2+ 1 190.0863 -0.5
191.0736 C14H9N+ 1 191.073 3.63
192.0803 C14H10N+ 1 192.0808 -2.35
194.0964 C14H12N+ 1 194.0964 0.1
196.0756 C13H10NO+ 1 196.0757 -0.33
197.0831 C13H11NO+ 1 197.0835 -1.89
200.0704 C12H10NO2+ 1 200.0706 -1.15
202.0861 C12H12NO2+ 1 202.0863 -0.62
204.0655 C11H10NO3+ 1 204.0655 -0.21
204.0808 C15H10N+ 1 204.0808 0.1
205.0892 C15H11N+ 1 205.0886 2.69
206.0964 C15H12N+ 1 206.0964 0.01
208.0751 C14H10NO+ 1 208.0757 -2.75
209.0839 C14H11NO+ 1 209.0835 1.71
210.0917 C14H12NO+ 1 210.0913 1.91
220.0755 C15H10NO+ 1 220.0757 -0.68
221.0842 C15H11NO+ 1 221.0835 3.32
222.0915 C15H12NO+ 1 222.0913 0.9
223.0996 C15H13NO+ 1 223.0992 2.12
224.0704 C14H10NO2+ 1 224.0706 -1.12
224.1072 C15H14NO+ 1 224.107 0.81
225.0788 C14H11NO2+ 1 225.0784 1.65
227.0939 C14H13NO2+ 1 227.0941 -0.79
233.0839 C16H11NO+ 1 233.0835 1.66
234.0915 C16H12NO+ 1 234.0913 0.54
235.0994 C16H13NO+ 1 235.0992 1.19
236.0705 C15H10NO2+ 1 236.0706 -0.27
237.0787 C15H11NO2+ 1 237.0784 1.34
238.0863 C15H12NO2+ 1 238.0863 -0.02
240.1018 C15H14NO2+ 1 240.1019 -0.27
248.0704 C16H10NO2+ 1 248.0706 -0.75
248.1071 C17H14NO+ 1 248.107 0.32
249.0791 C16H11NO2+ 1 249.0784 2.74
250.0862 C16H12NO2+ 1 250.0863 -0.2
251.0943 C16H13NO2+ 1 251.0941 0.96
252.1021 C16H14NO2+ 1 252.1019 0.66
254.1176 C16H16NO2+ 1 254.1176 0.36
262.0862 C17H12NO2+ 1 262.0863 -0.15
263.0942 C17H13NO2+ 1 263.0941 0.37
264.1023 C17H14NO2+ 1 264.1019 1.47
266.081 C16H12NO3+ 1 266.0812 -0.79
266.1173 C17H16NO2+ 1 266.1176 -1.05
267.0899 C16H13NO3+ 1 267.089 3.39
278.081 C17H12NO3+ 1 278.0812 -0.57
278.1175 C18H16NO2+ 1 278.1176 -0.27
279.0891 C17H13NO3+ 1 279.089 0.37
280.0967 C17H14NO3+ 1 280.0968 -0.44
282.1128 C17H16NO3+ 1 282.1125 1.09
290.0825 C18H12NO3+ 1 290.0812 4.7
292.0969 C18H14NO3+ 1 292.0968 0.3
294.1123 C18H16NO3+ 1 294.1125 -0.62
296.1279 C18H18NO3+ 1 296.1281 -0.7
306.0757 C18H12NO4+ 1 306.0761 -1.15
308.0916 C18H14NO4+ 1 308.0917 -0.43
322.1073 C19H16NO4+ 1 322.1074 -0.36
324.1228 C19H18NO4+ 1 324.123 -0.61
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
77.0386 9836 16
91.0542 8763.4 15
95.0491 55426.6 95
102.0464 5029.3 8
103.0542 24469.8 42
107.049 17578.1 30
108.057 5733.4 9
114.0464 4207.4 7
115.0542 45125.2 77
116.0495 16022.6 27
116.0622 5295.4 9
117.0699 7652.6 13
118.0416 3317.3 5
118.0652 13433.8 23
119.0491 3748.1 6
121.0646 5173.9 8
123.044 80977.4 139
127.0415 7949.4 13
128.0495 83842.3 144
129.0572 20316.5 35
130.0414 1894.9 3
130.0651 35920 61
131.0492 37239.7 64
131.073 15550 26
132.057 12767.4 22
132.0809 2241 3
133.0284 7818.6 13
133.0648 4476.5 7
135.0442 9422 16
136.0518 5181.3 8
138.0676 11028.6 19
140.0495 20960.2 36
141.0572 28463.3 49
142.0651 40267 69
143.0492 2033.8 3
143.0728 8767.2 15
144.0444 27957.6 48
144.057 4176 7
144.0804 8311.5 14
145.0648 17169.9 29
146.06 20879.4 36
147.0444 2735.6 4
147.0804 6182.4 10
148.0519 15212 26
151.0755 12673.4 21
155.0366 8500.3 14
156.0445 143264.5 247
157.0891 2510.5 4
158.0601 172985.7 298
159.0439 5963.7 10
159.0676 69299 119
160.0512 6242.9 10
160.0753 18787.1 32
161.0597 8733.5 15
170.0601 36875.5 63
171.0679 578812.8 999
172.0392 17533.6 30
173.0474 2715.6 4
174.0549 21350.5 36
174.091 7262.1 12
175.0753 36921.1 63
183.0676 7761.5 13
184.0754 3552.5 6
186.0549 141860.9 244
187.0628 100197 172
188.0707 14757.1 25
189.0784 37125.3 64
190.0862 8895.3 15
191.0736 2200.6 3
192.0803 2932.9 5
194.0964 1558.9 2
196.0756 8228 14
197.0831 3221.2 5
200.0704 7156 12
202.0861 333257.1 575
204.0655 6468 11
204.0808 4390.3 7
205.0892 3169.7 5
206.0964 6712.6 11
208.0751 7643.1 13
209.0839 9899.8 17
210.0917 7206.5 12
220.0755 20150.7 34
221.0842 9932.5 17
222.0915 21121.8 36
223.0996 14078.9 24
224.0704 11083.9 19
224.1072 14571.7 25
225.0788 4769.7 8
227.0939 5697.3 9
233.0839 7604.5 13
234.0915 20653.5 35
235.0994 25398.9 43
236.0705 5642 9
237.0787 9107.8 15
238.0863 24818.8 42
240.1018 40480.8 69
248.0704 7152.4 12
248.1071 6823 11
249.0791 6048.4 10
250.0862 37104.5 64
251.0943 34658.5 59
252.1021 60953.8 105
254.1176 15105.9 26
262.0862 13627.5 23
263.0942 32729.2 56
264.1023 24493.9 42
266.081 16780.8 28
266.1173 34122.2 58
267.0899 3531.1 6
278.081 20058.2 34
278.1175 6241.3 10
279.0891 49406.8 85
280.0967 245842.5 424
282.1128 20502.3 35
290.0825 4502.2 7
292.0969 9145.4 15
294.1123 33042 57
296.1279 32106.2 55
306.0757 2078.1 3
308.0916 301003.6 519
322.1073 16732.2 28
324.1228 233812.6 403
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