ACCESSION: MSBNK-NaToxAq-NA003412
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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: splash10-0ab9-0940000000-d3b64590c99406c33f33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.31
78.0466 C6H6+ 1 78.0464 2.43
90.0463 C7H6+ 1 90.0464 -1.28
91.0542 C7H7+ 1 91.0542 0.21
95.0492 C6H7O+ 1 95.0491 0.24
102.0464 C8H6+ 1 102.0464 -0.42
103.0542 C8H7+ 1 103.0542 -0.03
104.0619 C8H8+ 1 104.0621 -1.13
105.0337 C7H5O+ 1 105.0335 1.8
107.0491 C7H7O+ 1 107.0491 0.07
108.057 C7H8O+ 1 108.057 0.44
114.0464 C9H6+ 1 114.0464 0.1
115.0542 C9H7+ 1 115.0542 -0.02
116.0495 C8H6N+ 1 116.0495 0.34
116.0621 C9H8+ 1 116.0621 0.71
117.0576 C8H7N+ 1 117.0573 2.24
117.0699 C9H9+ 1 117.0699 0.26
118.0413 C8H6O+ 1 118.0413 -0.37
118.0652 C8H8N+ 1 118.0651 0.74
119.0489 C8H7O+ 1 119.0491 -2.09
121.0645 C8H9O+ 1 121.0648 -2.48
123.0441 C7H7O2+ 1 123.0441 0.13
127.0417 C9H5N+ 1 127.0417 0.02
128.0495 C9H6N+ 1 128.0495 0.21
129.0573 C9H7N+ 1 129.0573 -0.14
130.041 C9H6O+ 1 130.0413 -2.67
130.0651 C9H8N+ 1 130.0651 -0.02
131.0492 C9H7O+ 1 131.0491 0.15
131.073 C9H9N+ 1 131.073 0.33
132.0569 C9H8O+ 1 132.057 -0.31
132.0803 C9H10N+ 1 132.0808 -3.36
133.0283 C8H5O2+ 1 133.0284 -0.82
133.0649 C9H9O+ 1 133.0648 0.84
135.0442 C8H7O2+ 1 135.0441 0.9
136.0518 C8H8O2+ 1 136.0519 -0.57
138.0675 C8H10O2+ 1 138.0675 -0.12
140.0495 C10H6N+ 1 140.0495 0.3
141.0573 C10H7N+ 1 141.0573 0.07
142.0651 C10H8N+ 1 142.0651 0.07
143.0727 C10H9N+ 1 143.073 -1.97
144.0445 C9H6NO+ 1 144.0444 0.64
144.057 C10H8O+ 1 144.057 0.41
144.0806 C10H10N+ 1 144.0808 -1.11
145.0517 C9H7NO+ 1 145.0522 -3.37
145.0648 C10H9O+ 1 145.0648 -0.23
146.0601 C9H8NO+ 1 146.06 0.3
147.0445 C9H7O2+ 1 147.0441 3.34
147.0806 C10H11O+ 1 147.0804 1.31
148.0518 C9H8O2+ 1 148.0519 -0.3
151.0753 C9H11O2+ 1 151.0754 -0.21
154.0653 C11H8N+ 1 154.0651 1.44
155.0366 C10H5NO+ 1 155.0366 0.2
156.0445 C10H6NO+ 1 156.0444 0.59
158.0601 C10H8NO+ 1 158.06 0.38
159.0441 C10H7O2+ 1 159.0441 0.02
159.0675 C10H9NO+ 1 159.0679 -2.32
160.0515 C10H8O2+ 1 160.0519 -2.27
160.0751 C10H10NO+ 1 160.0757 -3.55
161.06 C10H9O2+ 1 161.0597 2
167.0736 C12H9N+ 1 167.073 4.17
170.0601 C11H8NO+ 1 170.06 0.46
171.0679 C11H9NO+ 1 171.0679 0.19
172.0393 C10H6NO2+ 1 172.0393 -0.03
173.0464 C10H7NO2+ 1 173.0471 -4.44
174.0549 C10H8NO2+ 1 174.055 -0.21
174.0913 C11H12NO+ 1 174.0913 -0.26
175.0753 C11H11O2+ 1 175.0754 -0.14
179.0722 C13H9N+ 1 179.073 -4.08
180.0807 C13H10N+ 1 180.0808 -0.33
181.0883 C13H11N+ 1 181.0886 -1.43
183.0679 C12H9NO+ 1 183.0679 0.46
184.0761 C12H10NO+ 1 184.0757 2.36
186.055 C11H8NO2+ 1 186.055 0.16
187.063 C11H9NO2+ 1 187.0628 0.97
188.0708 C11H10NO2+ 1 188.0706 0.88
189.0784 C11H11NO2+ 1 189.0784 -0.18
190.0861 C11H12NO2+ 1 190.0863 -0.98
191.073 C14H9N+ 1 191.073 0.04
192.0808 C14H10N+ 1 192.0808 0.19
193.0888 C14H11N+ 1 193.0886 0.97
194.0964 C14H12N+ 1 194.0964 -0.21
195.0683 C13H9NO+ 1 195.0679 2.02
196.0756 C13H10NO+ 1 196.0757 -0.33
197.0842 C13H11NO+ 1 197.0835 3.22
200.0704 C12H10NO2+ 1 200.0706 -1.22
202.0862 C12H12NO2+ 1 202.0863 -0.24
204.0653 C11H10NO3+ 1 204.0655 -1.11
204.0806 C15H10N+ 1 204.0808 -1.1
205.0891 C15H11N+ 1 205.0886 2.25
206.0966 C15H12N+ 1 206.0964 0.67
207.0678 C14H9NO+ 1 207.0679 -0.25
208.0757 C14H10NO+ 1 208.0757 0.18
209.0838 C14H11NO+ 1 209.0835 1.27
210.0914 C14H12NO+ 1 210.0913 0.38
211.0637 C13H9NO2+ 1 211.0628 4.25
212.0707 C13H10NO2+ 1 212.0706 0.33
216.0812 C16H10N+ 1 216.0808 1.76
217.0889 C16H11N+ 1 217.0886 1.26
219.0686 C15H9NO+ 1 219.0679 3.15
220.0758 C15H10NO+ 1 220.0757 0.29
221.0841 C15H11NO+ 1 221.0835 2.77
222.0914 C15H12NO+ 1 222.0913 0.21
224.0705 C14H10NO2+ 1 224.0706 -0.38
224.1075 C15H14NO+ 1 224.107 2.1
225.079 C14H11NO2+ 1 225.0784 2.33
227.0938 C14H13NO2+ 1 227.0941 -1.39
232.076 C16H10NO+ 1 232.0757 1.34
233.0837 C16H11NO+ 1 233.0835 0.61
234.0914 C16H12NO+ 1 234.0913 0.21
235.0999 C16H13NO+ 1 235.0992 3.33
236.0704 C15H10NO2+ 1 236.0706 -0.66
236.1077 C16H14NO+ 1 236.107 3.18
237.079 C15H11NO2+ 1 237.0784 2.43
238.0863 C15H12NO2+ 1 238.0863 0.05
240.1021 C15H14NO2+ 1 240.1019 0.62
247.1002 C17H13NO+ 1 247.0992 4.21
248.0708 C16H10NO2+ 1 248.0706 0.84
248.1062 C17H14NO+ 1 248.107 -3.31
249.0788 C16H11NO2+ 1 249.0784 1.64
250.0863 C16H12NO2+ 1 250.0863 0.05
252.1022 C16H14NO2+ 1 252.1019 1.2
254.1169 C16H16NO2+ 1 254.1176 -2.64
262.0863 C17H12NO2+ 1 262.0863 0.31
263.0944 C17H13NO2+ 1 263.0941 1.3
264.1021 C17H14NO2+ 1 264.1019 0.78
266.0811 C16H12NO3+ 1 266.0812 -0.21
266.1179 C17H16NO2+ 1 266.1176 1.47
277.0739 C17H11NO3+ 1 277.0733 2.12
278.0811 C17H12NO3+ 1 278.0812 -0.24
279.0897 C17H13NO3+ 1 279.089 2.44
280.0968 C17H14NO3+ 1 280.0968 -0.12
282.1127 C17H16NO3+ 1 282.1125 0.88
290.081 C18H12NO3+ 1 290.0812 -0.45
292.0959 C18H14NO3+ 1 292.0968 -3.15
294.1123 C18H16NO3+ 1 294.1125 -0.51
296.1279 C18H18NO3+ 1 296.1281 -0.9
306.076 C18H12NO4+ 1 306.0761 -0.35
308.0917 C18H14NO4+ 1 308.0917 -0.23
322.1069 C19H16NO4+ 1 322.1074 -1.4
324.123 C19H18NO4+ 1 324.123 0.05
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
77.0386 18204.9 61
78.0466 1764.8 5
90.0463 1955 6
91.0542 15000.4 50
95.0492 52865 178
102.0464 11018.5 37
103.0542 70840.5 239
104.0619 2765.2 9
105.0337 3598.1 12
107.0491 24626.7 83
108.057 4425.9 14
114.0464 15728.2 53
115.0542 53408.4 180
116.0495 27150.8 91
116.0621 5601.2 18
117.0576 5192.2 17
117.0699 5178.1 17
118.0413 3931.7 13
118.0652 20613.6 69
119.0489 4205 14
121.0645 2062.8 6
123.0441 40528.2 137
127.0417 14389 48
128.0495 171102.1 578
129.0573 34808.8 117
130.041 3536.2 11
130.0651 64134.1 216
131.0492 84616.8 286
131.073 19589 66
132.0569 13853.5 46
132.0803 1900.2 6
133.0283 5635.5 19
133.0649 4630.3 15
135.0442 10190.4 34
136.0518 2501.5 8
138.0675 5542.1 18
140.0495 41294.6 139
141.0573 33704.2 114
142.0651 33632.8 113
143.0727 8320.8 28
144.0445 41109 139
144.057 5195.6 17
144.0806 4058 13
145.0517 6416.3 21
145.0648 11050.9 37
146.0601 30833.7 104
147.0445 2247.1 7
147.0806 2016.3 6
148.0518 9182.9 31
151.0753 9551.8 32
154.0653 3220.7 10
155.0366 9487.5 32
156.0445 191302.8 647
158.0601 212459.3 718
159.0441 17638.6 59
159.0675 53678.9 181
160.0515 4364.8 14
160.0751 12097.4 40
161.06 6171.3 20
167.0736 2479.1 8
170.0601 24764.8 83
171.0679 295339.9 999
172.0393 15333.9 51
173.0464 4125.3 13
174.0549 17838.6 60
174.0913 3799 12
175.0753 20076.7 67
179.0722 2106.1 7
180.0807 6707.2 22
181.0883 5154.1 17
183.0679 10028.1 33
184.0761 5717.2 19
186.055 168735.3 570
187.063 44386.7 150
188.0708 9623.4 32
189.0784 16179.9 54
190.0861 3493.8 11
191.073 5000.1 16
192.0808 12819.3 43
193.0888 6023.1 20
194.0964 4605.2 15
195.0683 2543.5 8
196.0756 19634.2 66
197.0842 5947.8 20
200.0704 3532.6 11
202.0862 77607.4 262
204.0653 11236.5 38
204.0806 13758.8 46
205.0891 8246.2 27
206.0966 11478.6 38
207.0678 4158.6 14
208.0757 17906 60
209.0838 18491.1 62
210.0914 18804.1 63
211.0637 2049.5 6
212.0707 4407.6 14
216.0812 3132.8 10
217.0889 4774.8 16
219.0686 3467.8 11
220.0758 33766.3 114
221.0841 17932.2 60
222.0914 57215.1 193
224.0705 29018.8 98
224.1075 9710.4 32
225.079 9126.6 30
227.0938 3127.1 10
232.076 4804.1 16
233.0837 17324.2 58
234.0914 34883.3 117
235.0999 14710.2 49
236.0704 13722 46
236.1077 3855.8 13
237.079 7864.8 26
238.0863 35924 121
240.1021 26235 88
247.1002 2122.1 7
248.0708 11649.5 39
248.1062 1717 5
249.0788 9971.5 33
250.0863 85763.8 290
252.1022 36044.8 121
254.1169 5165.7 17
262.0863 17475.7 59
263.0944 18202.7 61
264.1021 15638.9 52
266.0811 16441.3 55
266.1179 12558.6 42
277.0739 1847.4 6
278.0811 33452 113
279.0897 19638.3 66
280.0968 155215.9 525
282.1127 2787.1 9
290.081 1884.8 6
292.0959 4207.6 14
294.1123 4694.1 15
296.1279 1751.6 5
306.076 8872 30
308.0917 184152.8 622
322.1069 1672.5 5
324.123 12491.1 42
//
