ACCESSION: MSBNK-NaToxAq-NA003410
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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: splash10-0ab9-0951000000-b0556b1d8c294ed11fab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 -0.08
91.0542 C7H7+ 1 91.0542 -0.04
95.0491 C6H7O+ 1 95.0491 0
102.0465 C8H6+ 1 102.0464 0.71
103.0542 C8H7+ 1 103.0542 -0.03
104.0622 C8H8+ 1 104.0621 1.73
107.0491 C7H7O+ 1 107.0491 -0.5
108.0573 C7H8O+ 1 108.057 2.77
114.0463 C9H6+ 1 114.0464 -0.7
115.0542 C9H7+ 1 115.0542 -0.15
116.0494 C8H6N+ 1 116.0495 -0.38
116.0621 C9H8+ 1 116.0621 -0.01
117.0698 C9H9+ 1 117.0699 -0.78
118.0411 C8H6O+ 1 118.0413 -1.6
118.0651 C8H8N+ 1 118.0651 -0.49
123.044 C7H7O2+ 1 123.0441 -0.18
127.0416 C9H5N+ 1 127.0417 -0.64
128.0495 C9H6N+ 1 128.0495 -0.03
129.0573 C9H7N+ 1 129.0573 -0.26
130.0414 C9H6O+ 1 130.0413 0.96
130.0651 C9H8N+ 1 130.0651 -0.14
131.0491 C9H7O+ 1 131.0491 -0.2
131.0729 C9H9N+ 1 131.073 -0.25
132.057 C9H8O+ 1 132.057 -0.08
133.0287 C8H5O2+ 1 133.0284 2.28
133.0649 C9H9O+ 1 133.0648 0.72
135.0441 C8H7O2+ 1 135.0441 0.56
136.052 C8H8O2+ 1 136.0519 0.67
138.0676 C8H10O2+ 1 138.0675 0.43
140.0494 C10H6N+ 1 140.0495 -0.35
141.0573 C10H7N+ 1 141.0573 -0.14
142.0651 C10H8N+ 1 142.0651 -0.15
143.0726 C10H9N+ 1 143.073 -2.29
144.0445 C9H6NO+ 1 144.0444 0.43
144.0566 C10H8O+ 1 144.057 -2.35
144.0808 C10H10N+ 1 144.0808 0.05
145.0516 C9H7NO+ 1 145.0522 -4
145.0646 C10H9O+ 1 145.0648 -1.29
146.0601 C9H8NO+ 1 146.06 0.09
147.0805 C10H11O+ 1 147.0804 0.58
148.0519 C9H8O2+ 1 148.0519 0.12
151.0754 C9H11O2+ 1 151.0754 0.29
154.0656 C11H8N+ 1 154.0651 2.83
155.0364 C10H5NO+ 1 155.0366 -1.27
156.0444 C10H6NO+ 1 156.0444 0.2
157.0519 C10H7NO+ 1 157.0522 -2.24
158.0601 C10H8NO+ 1 158.06 0.18
159.0442 C10H7O2+ 1 159.0441 0.59
159.0677 C10H9NO+ 1 159.0679 -1.17
160.0521 C10H8O2+ 1 160.0519 1.45
160.0756 C10H10NO+ 1 160.0757 -0.59
161.0594 C10H9O2+ 1 161.0597 -1.6
170.0602 C11H8NO+ 1 170.06 0.73
171.0679 C11H9NO+ 1 171.0679 -0.08
172.0393 C10H6NO2+ 1 172.0393 -0.03
172.0731 C8H12O4+ 1 172.073 0.77
173.0473 C10H7NO2+ 1 173.0471 1.02
174.0549 C10H8NO2+ 1 174.055 -0.48
174.0912 C11H12NO+ 1 174.0913 -0.7
175.0754 C11H11O2+ 1 175.0754 0.12
180.0812 C13H10N+ 1 180.0808 2.13
181.0883 C13H11N+ 1 181.0886 -1.43
183.0675 C12H9NO+ 1 183.0679 -1.87
184.0758 C12H10NO+ 1 184.0757 0.37
186.0549 C11H8NO2+ 1 186.055 -0.17
187.0628 C11H9NO2+ 1 187.0628 0.16
188.0708 C11H10NO2+ 1 188.0706 1.21
189.0783 C11H11NO2+ 1 189.0784 -0.74
190.0866 C11H12NO2+ 1 190.0863 1.99
192.0808 C14H10N+ 1 192.0808 0.27
193.089 C14H11N+ 1 193.0886 2.16
196.0756 C13H10NO+ 1 196.0757 -0.26
197.0837 C13H11NO+ 1 197.0835 0.9
200.0704 C12H10NO2+ 1 200.0706 -1.15
202.0861 C12H12NO2+ 1 202.0863 -0.55
204.0654 C11H10NO3+ 1 204.0655 -0.51
204.0806 C15H10N+ 1 204.0808 -1.1
205.0886 C15H11N+ 1 205.0886 -0.21
206.0964 C15H12N+ 1 206.0964 0.01
208.0758 C14H10NO+ 1 208.0757 0.47
209.0835 C14H11NO+ 1 209.0835 0.03
210.0914 C14H12NO+ 1 210.0913 0.16
212.0703 C13H10NO2+ 1 212.0706 -1.4
220.0754 C15H10NO+ 1 220.0757 -1.51
221.0839 C15H11NO+ 1 221.0835 1.87
222.0914 C15H12NO+ 1 222.0913 0.48
223.0995 C15H13NO+ 1 223.0992 1.57
224.07 C14H10NO2+ 1 224.0706 -2.49
224.1073 C15H14NO+ 1 224.107 1.22
225.0787 C14H11NO2+ 1 225.0784 1.04
227.0939 C14H13NO2+ 1 227.0941 -0.99
232.0757 C16H10NO+ 1 232.0757 -0.11
233.0832 C16H11NO+ 1 233.0835 -1.22
234.0913 C16H12NO+ 1 234.0913 0.02
235.0993 C16H13NO+ 1 235.0992 0.47
236.07 C15H10NO2+ 1 236.0706 -2.6
236.1079 C16H14NO+ 1 236.107 3.83
237.0783 C15H11NO2+ 1 237.0784 -0.47
238.0863 C15H12NO2+ 1 238.0863 0.05
240.1017 C15H14NO2+ 1 240.1019 -0.84
247.099 C17H13NO+ 1 247.0992 -0.55
248.0705 C16H10NO2+ 1 248.0706 -0.57
248.1076 C17H14NO+ 1 248.107 2.65
249.0784 C16H11NO2+ 1 249.0784 -0.08
250.0862 C16H12NO2+ 1 250.0863 -0.07
251.0942 C16H13NO2+ 1 251.0941 0.6
252.1019 C16H14NO2+ 1 252.1019 -0.13
254.1178 C16H16NO2+ 1 254.1176 1.14
262.0861 C17H12NO2+ 1 262.0863 -0.5
263.0942 C17H13NO2+ 1 263.0941 0.61
264.102 C17H14NO2+ 1 264.1019 0.32
265.0733 C16H11NO3+ 1 265.0733 -0.16
266.081 C16H12NO3+ 1 266.0812 -0.67
266.1176 C17H16NO2+ 1 266.1176 -0.02
267.09 C16H13NO3+ 1 267.089 3.85
278.0811 C17H12NO3+ 1 278.0812 -0.35
278.1181 C18H16NO2+ 1 278.1176 1.81
279.0889 C17H13NO3+ 1 279.089 -0.18
280.0966 C17H14NO3+ 1 280.0968 -0.66
282.1125 C17H16NO3+ 1 282.1125 0.23
290.0798 C18H12NO3+ 1 290.0812 -4.66
292.0965 C18H14NO3+ 1 292.0968 -0.95
294.1121 C18H16NO3+ 1 294.1125 -1.13
296.1282 C18H18NO3+ 1 296.1281 0.44
306.0767 C18H12NO4+ 1 306.0761 2.04
308.0916 C18H14NO4+ 1 308.0917 -0.53
322.1072 C19H16NO4+ 1 322.1074 -0.64
324.1228 C19H18NO4+ 1 324.123 -0.61
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
77.0386 6758.9 12
91.0542 13774.6 25
95.0491 58696 110
102.0465 5291.9 9
103.0542 39694.6 74
104.0622 3367.8 6
107.0491 20491.1 38
108.0573 5128.7 9
114.0463 7967.8 15
115.0542 49438.6 93
116.0494 24115.3 45
116.0621 6703.1 12
117.0698 9340.3 17
118.0411 3443 6
118.0651 16357.2 30
123.044 74716.1 140
127.0416 10340.3 19
128.0495 129026.4 242
129.0573 29449.8 55
130.0414 6027.6 11
130.0651 55597.1 104
131.0491 54071.5 101
131.0729 22091.5 41
132.057 14657.7 27
133.0287 5846.9 11
133.0649 5133.8 9
135.0441 12449.3 23
136.052 4707.5 8
138.0676 8477.8 15
140.0494 26586 50
141.0573 39719.8 74
142.0651 37250.7 70
143.0726 9491.4 17
144.0445 32464.1 61
144.0566 2876.8 5
144.0808 5458.6 10
145.0516 4376 8
145.0646 15217.1 28
146.0601 31695.8 59
147.0805 4233.5 7
148.0519 15728.7 29
151.0754 14410.6 27
154.0656 3281.6 6
155.0364 9659.8 18
156.0444 190317.4 358
157.0519 29323.4 55
158.0601 207295.9 390
159.0442 9761.3 18
159.0677 75551.6 142
160.0521 10179.3 19
160.0756 18427.6 34
161.0594 9505.2 17
170.0602 37424.7 70
171.0679 530652.8 999
172.0393 19191.3 36
172.0731 39890 75
173.0473 3174.1 5
174.0549 23906.8 45
174.0912 2982.8 5
175.0754 30728.3 57
180.0812 2761.3 5
181.0883 2893.2 5
183.0675 8158.3 15
184.0758 4705.3 8
186.0549 163704.5 308
187.0628 93662.4 176
188.0708 13600 25
189.0783 33303.6 62
190.0866 9579.5 18
192.0808 2913.6 5
193.089 4379.6 8
196.0756 12676.1 23
197.0837 6559.6 12
200.0704 4197.4 7
202.0861 240346.1 452
204.0654 8141.3 15
204.0806 7508.6 14
205.0886 5831.1 10
206.0964 10287.8 19
208.0758 10578.7 19
209.0835 11369.5 21
210.0914 11559 21
212.0703 5201.1 9
220.0754 25662.1 48
221.0839 14754.9 27
222.0914 33232.6 62
223.0995 16821.3 31
224.07 15523.1 29
224.1073 15077.8 28
225.0787 8444.1 15
227.0939 7450.8 14
232.0757 3146.6 5
233.0832 9927.3 18
234.0913 34026.8 64
235.0993 25408 47
236.07 10638.2 20
236.1079 6039.4 11
237.0783 11442.2 21
238.0863 34737.1 65
240.1017 43083 81
247.099 4062.7 7
248.0705 8893.8 16
248.1076 3367.7 6
249.0784 7622.5 14
250.0862 56438.3 106
251.0942 43358.5 81
252.1019 69638.4 131
254.1178 13216.1 24
262.0861 22299.7 41
263.0942 34599.4 65
264.102 27428.4 51
265.0733 2511.5 4
266.081 20575.8 38
266.1176 32673.7 61
267.09 3169.8 5
278.0811 30719.7 57
278.1181 4408.8 8
279.0889 48628.2 91
280.0966 274542.6 516
282.1125 9953.6 18
290.0798 3051.8 5
292.0965 8408.9 15
294.1121 22512.4 42
296.1282 15180.4 28
306.0767 6303.5 11
308.0916 325223.1 612
322.1072 10503.4 19
324.1228 114109.9 214
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