ACCESSION: MSBNK-NaToxAq-NA003411
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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: splash10-0ab9-0941000000-48bb7d0b3cb1d63d68e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.12
78.0464 C6H6+ 1 78.0464 -0.12
91.0542 C7H7+ 1 91.0542 -0.12
95.0491 C6H7O+ 1 95.0491 0.08
102.0464 C8H6+ 1 102.0464 -0.49
103.0542 C8H7+ 1 103.0542 -0.03
107.0491 C7H7O+ 1 107.0491 -0.57
108.057 C7H8O+ 1 108.057 0.08
114.0465 C9H6+ 1 114.0464 0.64
115.0542 C9H7+ 1 115.0542 -0.09
116.0495 C8H6N+ 1 116.0495 0.08
116.0621 C9H8+ 1 116.0621 0.65
117.0571 C8H7N+ 1 117.0573 -1.87
117.0698 C9H9+ 1 117.0699 -0.26
118.041 C8H6O+ 1 118.0413 -2.77
118.0652 C8H8N+ 1 118.0651 0.61
119.0491 C8H7O+ 1 119.0491 -0.1
121.0651 C8H9O+ 1 121.0648 2.5
123.0441 C7H7O2+ 1 123.0441 0.32
127.0418 C9H5N+ 1 127.0417 0.86
128.0495 C9H6N+ 1 128.0495 0.09
129.0573 C9H7N+ 1 129.0573 -0.14
130.0412 C9H6O+ 1 130.0413 -0.56
130.0651 C9H8N+ 1 130.0651 -0.02
131.0491 C9H7O+ 1 131.0491 0.03
131.073 C9H9N+ 1 131.073 0.45
132.0567 C9H8O+ 1 132.057 -1.93
132.0811 C9H10N+ 1 132.0808 2.76
133.0284 C8H5O2+ 1 133.0284 -0.13
133.0651 C9H9O+ 1 133.0648 1.99
135.0441 C8H7O2+ 1 135.0441 0.56
136.0525 C8H8O2+ 1 136.0519 4.82
138.0675 C8H10O2+ 1 138.0675 -0.56
140.0495 C10H6N+ 1 140.0495 0.41
141.0573 C10H7N+ 1 141.0573 -0.03
142.0651 C10H8N+ 1 142.0651 0.07
143.0726 C10H9N+ 1 143.073 -2.18
144.0445 C9H6NO+ 1 144.0444 0.53
144.0572 C10H8O+ 1 144.057 1.36
144.0807 C10H10N+ 1 144.0808 -0.59
145.052 C9H7NO+ 1 145.0522 -1.37
145.0649 C10H9O+ 1 145.0648 0.5
146.06 C9H8NO+ 1 146.06 -0.01
147.0443 C9H7O2+ 1 147.0441 1.78
148.0521 C9H8O2+ 1 148.0519 1.46
151.0752 C9H11O2+ 1 151.0754 -0.92
154.0656 C11H8N+ 1 154.0651 3.13
155.0366 C10H5NO+ 1 155.0366 0.2
156.0445 C10H6NO+ 1 156.0444 0.59
157.0518 C10H7NO+ 1 157.0522 -2.43
158.0601 C10H8NO+ 1 158.06 0.38
159.044 C10H7O2+ 1 159.0441 -0.36
159.0676 C10H9NO+ 1 159.0679 -1.36
160.0519 C10H8O2+ 1 160.0519 0.21
160.0755 C10H10NO+ 1 160.0757 -1.45
161.0603 C10H9O2+ 1 161.0597 3.61
170.0601 C11H8NO+ 1 170.06 0.37
171.0679 C11H9NO+ 1 171.0679 0.1
172.0393 C10H6NO2+ 1 172.0393 -0.21
172.0726 C8H12O4+ 1 172.073 -2.24
173.0466 C10H7NO2+ 1 173.0471 -3.3
174.0549 C10H8NO2+ 1 174.055 -0.3
174.0914 C11H12NO+ 1 174.0913 0.26
175.0753 C11H11O2+ 1 175.0754 -0.14
180.0806 C13H10N+ 1 180.0808 -1.09
181.0888 C13H11N+ 1 181.0886 1.1
183.0677 C12H9NO+ 1 183.0679 -1.04
184.0755 C12H10NO+ 1 184.0757 -1.04
186.055 C11H8NO2+ 1 186.055 0.08
187.0629 C11H9NO2+ 1 187.0628 0.4
188.0708 C11H10NO2+ 1 188.0706 1.21
189.0784 C11H11NO2+ 1 189.0784 -0.01
190.0869 C11H12NO2+ 1 190.0863 3.51
191.0724 C14H9N+ 1 191.073 -3.08
192.0806 C14H10N+ 1 192.0808 -0.84
193.0885 C14H11N+ 1 193.0886 -0.37
194.0973 C14H12N+ 1 194.0964 4.27
196.0757 C13H10NO+ 1 196.0757 -0.1
197.0842 C13H11NO+ 1 197.0835 3.38
200.0704 C12H10NO2+ 1 200.0706 -1.22
202.0862 C12H12NO2+ 1 202.0863 -0.17
204.066 C11H10NO3+ 1 204.0655 2.18
204.0804 C15H10N+ 1 204.0808 -1.7
205.0889 C15H11N+ 1 205.0886 1.28
206.0961 C15H12N+ 1 206.0964 -1.69
207.068 C14H9NO+ 1 207.0679 0.71
208.0756 C14H10NO+ 1 208.0757 -0.41
209.0837 C14H11NO+ 1 209.0835 0.76
210.0914 C14H12NO+ 1 210.0913 0.45
211.0623 C13H9NO2+ 1 211.0628 -2.26
212.0711 C13H10NO2+ 1 212.0706 2.49
217.0883 C16H11N+ 1 217.0886 -1.56
218.0968 C16H12N+ 1 218.0964 1.73
220.0757 C15H10NO+ 1 220.0757 -0.12
221.0838 C15H11NO+ 1 221.0835 1.39
222.0912 C15H12NO+ 1 222.0913 -0.62
224.0704 C14H10NO2+ 1 224.0706 -0.92
224.1073 C15H14NO+ 1 224.107 1.42
225.0793 C14H11NO2+ 1 225.0784 3.96
227.0947 C14H13NO2+ 1 227.0941 2.64
232.0758 C16H10NO+ 1 232.0757 0.61
233.0835 C16H11NO+ 1 233.0835 -0.04
234.0913 C16H12NO+ 1 234.0913 0.02
235.0994 C16H13NO+ 1 235.0992 1.19
236.0709 C15H10NO2+ 1 236.0706 1.09
236.1075 C16H14NO+ 1 236.107 2.21
237.0788 C15H11NO2+ 1 237.0784 1.72
238.0863 C15H12NO2+ 1 238.0863 -0.02
240.1019 C15H14NO2+ 1 240.1019 -0.21
248.0706 C16H10NO2+ 1 248.0706 -0.14
248.106 C17H14NO+ 1 248.107 -3.8
249.0787 C16H11NO2+ 1 249.0784 0.97
250.0862 C16H12NO2+ 1 250.0863 -0.13
251.0945 C16H13NO2+ 1 251.0941 1.69
252.1021 C16H14NO2+ 1 252.1019 0.72
254.1176 C16H16NO2+ 1 254.1176 0.12
262.0864 C17H12NO2+ 1 262.0863 0.43
263.0942 C17H13NO2+ 1 263.0941 0.61
264.1023 C17H14NO2+ 1 264.1019 1.36
266.0809 C16H12NO3+ 1 266.0812 -0.9
266.1176 C17H16NO2+ 1 266.1176 0.1
277.072 C17H11NO3+ 1 277.0733 -4.93
278.0811 C17H12NO3+ 1 278.0812 -0.24
278.1175 C18H16NO2+ 1 278.1176 -0.27
279.0892 C17H13NO3+ 1 279.089 0.91
280.0967 C17H14NO3+ 1 280.0968 -0.33
282.1121 C17H16NO3+ 1 282.1125 -1.29
290.0816 C18H12NO3+ 1 290.0812 1.55
292.0968 C18H14NO3+ 1 292.0968 0.09
294.1124 C18H16NO3+ 1 294.1125 -0.3
296.1282 C18H18NO3+ 1 296.1281 0.23
306.0766 C18H12NO4+ 1 306.0761 1.54
308.0917 C18H14NO4+ 1 308.0917 -0.23
322.1072 C19H16NO4+ 1 322.1074 -0.45
324.1228 C19H18NO4+ 1 324.123 -0.61
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
77.0386 13462.9 32
78.0464 3126.8 7
91.0542 15737.9 37
95.0491 61143.3 147
102.0464 7727.3 18
103.0542 59420.1 143
107.0491 23275.5 56
108.057 6100.1 14
114.0465 11927.4 28
115.0542 53015.4 127
116.0495 28044.4 67
116.0621 6035.8 14
117.0571 3022.7 7
117.0698 8897 21
118.041 3470.3 8
118.0652 21211 51
119.0491 4292.4 10
121.0651 2874.9 6
123.0441 55423.4 133
127.0418 10751.1 25
128.0495 153020.6 369
129.0573 38153.4 92
130.0412 5067.3 12
130.0651 60980.6 147
131.0491 69105 166
131.073 19317.4 46
132.0567 10923.8 26
132.0811 2947.7 7
133.0284 7149 17
133.0651 4163.2 10
135.0441 10670.9 25
136.0525 3649.8 8
138.0675 6949.8 16
140.0495 34901.9 84
141.0573 42330.3 102
142.0651 33815.1 81
143.0726 8227.1 19
144.0445 38079.1 91
144.0572 5249.8 12
144.0807 5147.3 12
145.052 5764.4 13
145.0649 15472.3 37
146.06 31769.2 76
147.0443 2876.5 6
148.0521 10374.4 25
151.0752 13715.8 33
154.0656 3222.8 7
155.0366 10667.9 25
156.0445 211863.3 511
157.0518 27996.3 67
158.0601 221641.9 535
159.044 16778.7 40
159.0676 67986.2 164
160.0519 5569.3 13
160.0755 16460 39
161.0603 5624.1 13
170.0601 36441.6 87
171.0679 413825.1 999
172.0393 18387.3 44
172.0726 31397.9 75
173.0466 4286.3 10
174.0549 21684.8 52
174.0914 4379.2 10
175.0753 27078.7 65
180.0806 4429.2 10
181.0888 3767 9
183.0677 10521.1 25
184.0755 5599.9 13
186.055 178685 431
187.0629 69040.5 166
188.0708 8377.3 20
189.0784 20822.1 50
190.0869 3296.8 7
191.0724 3549.5 8
192.0806 8513.1 20
193.0885 4090.4 9
194.0973 5880.2 14
196.0757 16812.9 40
197.0842 6115.2 14
200.0704 3987.1 9
202.0862 148980.9 359
204.066 8903.2 21
204.0804 10904.9 26
205.0889 6294.4 15
206.0961 9294.8 22
207.068 2599.4 6
208.0756 11955.1 28
209.0837 18027.5 43
210.0914 16188 39
211.0623 1972.4 4
212.0711 3053.8 7
217.0883 4539 10
218.0968 3256.9 7
220.0757 29121.6 70
221.0838 13771.9 33
222.0912 50838.4 122
224.0704 20159.8 48
224.1073 14847.3 35
225.0793 9491.6 22
227.0947 7109.6 17
232.0758 6069.5 14
233.0835 15673.5 37
234.0913 39083 94
235.0994 21143.7 51
236.0709 12608.7 30
236.1075 4719.5 11
237.0788 12159.7 29
238.0863 40242.6 97
240.1019 32151.6 77
248.0706 12148.6 29
248.106 2946.2 7
249.0787 10719.3 25
250.0862 80519.1 194
251.0945 32259.6 77
252.1021 50906.1 122
254.1176 8726.3 21
262.0864 15982.7 38
263.0942 31907 77
264.1023 20297.9 49
266.0809 21603.9 52
266.1176 23096.1 55
277.072 3168.1 7
278.0811 40068.9 96
278.1175 3569.1 8
279.0892 33016.2 79
280.0967 216733.3 523
282.1121 6968.6 16
290.0816 3265.5 7
292.0968 4251.4 10
294.1124 14077.1 33
296.1282 5835.6 14
306.0766 7621.7 18
308.0917 272104.7 656
322.1072 5170.9 12
324.1228 44223.6 106
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