ACCESSION: MSBNK-NaToxAq-NA003413
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-0a4i-0930000000-45c4ae6eab1d2595593d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.02
78.0465 C6H6+ 1 78.0464 1.45
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.12
95.0491 C6H7O+ 1 95.0491 -0.16
102.0464 C8H6+ 1 102.0464 -0.34
103.0542 C8H7+ 1 103.0542 -0.33
104.062 C8H8+ 1 104.0621 -0.17
105.0333 C7H5O+ 1 105.0335 -1.61
107.0491 C7H7O+ 1 107.0491 -0.43
108.0568 C7H8O+ 1 108.057 -1.61
114.0464 C9H6+ 1 114.0464 0.1
115.0542 C9H7+ 1 115.0542 0.05
116.0494 C8H6N+ 1 116.0495 -0.38
116.0621 C9H8+ 1 116.0621 0.71
117.0572 C8H7N+ 1 117.0573 -1.15
117.07 C9H9+ 1 117.0699 1.3
118.0412 C8H6O+ 1 118.0413 -0.83
118.0651 C8H8N+ 1 118.0651 0.16
119.0492 C8H7O+ 1 119.0491 0.86
121.0646 C8H9O+ 1 121.0648 -1.97
123.044 C7H7O2+ 1 123.0441 -0.18
127.0417 C9H5N+ 1 127.0417 0.26
128.0495 C9H6N+ 1 128.0495 -0.15
129.0573 C9H7N+ 1 129.0573 -0.38
130.0414 C9H6O+ 1 130.0413 0.73
130.0651 C9H8N+ 1 130.0651 -0.25
131.0491 C9H7O+ 1 131.0491 -0.2
131.0729 C9H9N+ 1 131.073 -0.71
132.0569 C9H8O+ 1 132.057 -0.31
132.0808 C9H10N+ 1 132.0808 0.22
133.0283 C8H5O2+ 1 133.0284 -0.7
133.0645 C9H9O+ 1 133.0648 -1.91
135.0442 C8H7O2+ 1 135.0441 0.9
136.0522 C8H8O2+ 1 136.0519 2.46
138.0675 C8H10O2+ 1 138.0675 0.1
140.0495 C10H6N+ 1 140.0495 -0.03
141.0573 C10H7N+ 1 141.0573 0.07
142.065 C10H8N+ 1 142.0651 -0.58
143.0485 C10H7O+ 1 143.0491 -4.49
143.0725 C10H9N+ 1 143.073 -2.82
144.0444 C9H6NO+ 1 144.0444 -0.21
144.057 C10H8O+ 1 144.057 -0.02
144.0807 C10H10N+ 1 144.0808 -0.8
145.0521 C9H7NO+ 1 145.0522 -0.95
145.0647 C10H9O+ 1 145.0648 -0.86
146.06 C9H8NO+ 1 146.06 -0.12
147.0439 C9H7O2+ 1 147.0441 -0.91
148.052 C9H8O2+ 1 148.0519 1.04
151.0755 C9H11O2+ 1 151.0754 0.9
154.065 C11H8N+ 1 154.0651 -0.73
155.0367 C10H5NO+ 1 155.0366 0.6
156.0444 C10H6NO+ 1 156.0444 0.3
157.0885 C11H11N+ 1 157.0886 -0.45
158.0601 C10H8NO+ 1 158.06 0.18
159.0441 C10H7O2+ 1 159.0441 0.21
159.0675 C10H9NO+ 1 159.0679 -2.61
160.0514 C10H8O2+ 1 160.0519 -2.94
160.0752 C10H10NO+ 1 160.0757 -3.07
161.0597 C10H9O2+ 1 161.0597 -0.18
167.0728 C12H9N+ 1 167.073 -0.67
170.06 C11H8NO+ 1 170.06 0.01
171.0679 C11H9NO+ 1 171.0679 -0.08
172.0393 C10H6NO2+ 1 172.0393 -0.3
174.0549 C10H8NO2+ 1 174.055 -0.12
174.091 C11H12NO+ 1 174.0913 -1.84
175.0752 C11H11O2+ 1 175.0754 -0.93
179.0729 C13H9N+ 1 179.073 -0.16
180.0807 C13H10N+ 1 180.0808 -0.67
181.0884 C13H11N+ 1 181.0886 -0.84
183.0679 C12H9NO+ 1 183.0679 -0.04
184.0755 C12H10NO+ 1 184.0757 -0.95
186.0549 C11H8NO2+ 1 186.055 -0.17
187.0628 C11H9NO2+ 1 187.0628 0.32
188.0705 C11H10NO2+ 1 188.0706 -0.42
189.0784 C11H11NO2+ 1 189.0784 0.07
190.0864 C11H12NO2+ 1 190.0863 0.54
191.073 C14H9N+ 1 191.073 0.04
192.0808 C14H10N+ 1 192.0808 -0.13
193.0886 C14H11N+ 1 193.0886 -0.21
194.0965 C14H12N+ 1 194.0964 0.26
195.0677 C13H9NO+ 1 195.0679 -0.88
196.0757 C13H10NO+ 1 196.0757 -0.18
197.0838 C13H11NO+ 1 197.0835 1.29
202.0862 C12H12NO2+ 1 202.0863 -0.32
204.0656 C11H10NO3+ 1 204.0655 0.24
204.0807 C15H10N+ 1 204.0808 -0.28
205.0888 C15H11N+ 1 205.0886 1.13
206.0965 C15H12N+ 1 206.0964 0.6
207.0677 C14H9NO+ 1 207.0679 -0.69
208.0755 C14H10NO+ 1 208.0757 -0.7
209.0838 C14H11NO+ 1 209.0835 1.27
210.0914 C14H12NO+ 1 210.0913 0.45
211.0625 C13H9NO2+ 1 211.0628 -1.32
212.0708 C13H10NO2+ 1 212.0706 1.12
216.0801 C16H10N+ 1 216.0808 -2.97
217.0886 C16H11N+ 1 217.0886 0.13
218.0966 C16H12N+ 1 218.0964 0.96
219.0681 C15H9NO+ 1 219.0679 0.93
220.0756 C15H10NO+ 1 220.0757 -0.47
221.084 C15H11NO+ 1 221.0835 2.29
222.0913 C15H12NO+ 1 222.0913 0
224.0704 C14H10NO2+ 1 224.0706 -0.72
224.1074 C15H14NO+ 1 224.107 1.76
225.079 C14H11NO2+ 1 225.0784 2.4
232.0753 C16H10NO+ 1 232.0757 -1.82
233.0837 C16H11NO+ 1 233.0835 0.68
234.0915 C16H12NO+ 1 234.0913 0.87
236.0705 C15H10NO2+ 1 236.0706 -0.59
236.1081 C16H14NO+ 1 236.107 4.8
237.0791 C15H11NO2+ 1 237.0784 3.01
238.0861 C15H12NO2+ 1 238.0863 -0.53
240.102 C15H14NO2+ 1 240.1019 0.3
248.0706 C16H10NO2+ 1 248.0706 0.04
249.0787 C16H11NO2+ 1 249.0784 1.09
250.0862 C16H12NO2+ 1 250.0863 -0.38
252.102 C16H14NO2+ 1 252.1019 0.48
254.1176 C16H16NO2+ 1 254.1176 0.06
262.0864 C17H12NO2+ 1 262.0863 0.54
263.0947 C17H13NO2+ 1 263.0941 2.23
264.1022 C17H14NO2+ 1 264.1019 1.01
265.0731 C16H11NO3+ 1 265.0733 -0.74
266.0812 C16H12NO3+ 1 266.0812 0.13
266.1182 C17H16NO2+ 1 266.1176 2.28
278.0811 C17H12NO3+ 1 278.0812 -0.35
279.0897 C17H13NO3+ 1 279.089 2.44
280.0967 C17H14NO3+ 1 280.0968 -0.55
292.0977 C18H14NO3+ 1 292.0968 2.91
294.1116 C18H16NO3+ 1 294.1125 -3
306.0766 C18H12NO4+ 1 306.0761 1.64
308.0916 C18H14NO4+ 1 308.0917 -0.43
322.1059 C19H16NO4+ 1 322.1074 -4.71
324.1234 C19H18NO4+ 1 324.123 1.08
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
77.0386 18462 89
78.0465 2191.5 10
90.0464 1730.6 8
91.0542 17652.6 85
95.0491 49283.2 237
102.0464 14347.2 69
103.0542 83039.4 400
104.062 3375 16
105.0333 3936.2 18
107.0491 24517.6 118
108.0568 2914.7 14
114.0464 16618.6 80
115.0542 51441.2 248
116.0494 33981 163
116.0621 5735.5 27
117.0572 5693.3 27
117.07 4145.2 19
118.0412 3501.3 16
118.0651 25053.2 120
119.0492 4875.2 23
121.0646 1979.7 9
123.044 26795.9 129
127.0417 13269.3 64
128.0495 197453.7 952
129.0573 38115.3 183
130.0414 4263.1 20
130.0651 78209.7 377
131.0491 94888.1 457
131.0729 17187.9 82
132.0569 12348.1 59
132.0808 2099.1 10
133.0283 8729.5 42
133.0645 1559.7 7
135.0442 10471.7 50
136.0522 2688.9 12
138.0675 2934 14
140.0495 37644.9 181
141.0573 34060.5 164
142.065 24140.9 116
143.0485 1535.3 7
143.0725 5781.9 27
144.0444 38780.2 187
144.057 2520.9 12
144.0807 4081.7 19
145.0521 7669.3 36
145.0647 10653.6 51
146.06 31148.9 150
147.0439 2125.7 10
148.052 4008.7 19
151.0755 6763.1 32
154.065 3510.9 16
155.0367 7116.6 34
156.0444 167647.8 808
157.0885 2329.2 11
158.0601 195237.3 941
159.0441 19314.7 93
159.0675 46342.6 223
160.0514 4179 20
160.0752 9729.4 46
161.0597 3426.6 16
167.0728 3946.4 19
170.06 19778.7 95
171.0679 207121 999
172.0393 14461.4 69
174.0549 11862.1 57
174.091 1745.7 8
175.0752 14328.8 69
179.0729 1836.5 8
180.0807 10537.9 50
181.0884 5538 26
183.0679 11658.3 56
184.0755 7047.8 33
186.0549 140293.1 676
187.0628 30203.2 145
188.0705 6693.9 32
189.0784 9235 44
190.0864 2645.5 12
191.073 8512 41
192.0808 18051.3 87
193.0886 4709.3 22
194.0965 9146.8 44
195.0677 3095.6 14
196.0757 21556 103
197.0838 5308.8 25
202.0862 37544.9 181
204.0656 8849.5 42
204.0807 16525 79
205.0888 9435.9 45
206.0965 13021.9 62
207.0677 7108.1 34
208.0755 22641.3 109
209.0838 16417 79
210.0914 17475.9 84
211.0625 4325.6 20
212.0708 3084.8 14
216.0801 2865.6 13
217.0886 6002.9 28
218.0966 3175.5 15
219.0681 3380.5 16
220.0756 35692.5 172
221.084 18642.4 89
222.0913 64818.4 312
224.0704 29554 142
224.1074 5402.9 26
225.079 7378.2 35
232.0753 7559.5 36
233.0837 21674.6 104
234.0915 30672.2 147
236.0705 17465.8 84
236.1081 2479.6 11
237.0791 6414.3 30
238.0861 39082.3 188
240.102 14465.6 69
248.0706 11274.7 54
249.0787 12003.8 57
250.0862 84777.2 408
252.102 27995.7 135
254.1176 2328.7 11
262.0864 16942.7 81
263.0947 11885.7 57
264.1022 9051.3 43
265.0731 2350.4 11
266.0812 14317 69
266.1182 7952.5 38
278.0811 32069.1 154
279.0897 11403.2 55
280.0967 103689.4 500
292.0977 2234.1 10
294.1116 3208.2 15
306.0766 6867 33
308.0916 112522.2 542
322.1059 1673.7 8
324.1234 5042.4 24
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