ACCESSION: MSBNK-NaToxAq-NA003046
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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$CHROMATOGRAPHY: RETENTION_TIME 7.588 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.1542
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: splash10-00di-0986000000-dbf4867362b491eb228e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.054 C7H7+ 1 91.0542 -2.4
95.0491 C6H7O+ 1 95.0491 -0.18
103.0543 C8H7+ 1 103.0542 0.28
107.049 C7H7O+ 1 107.0491 -1.41
108.0568 C7H8O+ 1 108.057 -1.4
115.0542 C9H7+ 1 115.0542 0.19
116.0495 C8H6N+ 1 116.0495 -0.1
117.0699 C9H9+ 1 117.0699 -0.12
123.044 C7H7O2+ 1 123.0441 -0.41
128.0496 C9H6N+ 1 128.0495 0.69
129.0572 C9H7N+ 1 129.0573 -0.85
130.0651 C9H8N+ 1 130.0651 -0.38
131.0492 C9H7O+ 1 131.0491 0.6
131.0729 C9H9N+ 1 131.073 -0.61
132.0569 C9H8O+ 1 132.057 -0.44
133.0647 C9H9O+ 1 133.0648 -0.78
135.0442 C8H7O2+ 1 135.0441 0.88
136.0517 C8H8O2+ 1 136.0519 -1.26
138.0675 C8H10O2+ 1 138.0675 -0.47
140.0495 C10H6N+ 1 140.0495 -0.16
141.0571 C10H7N+ 1 141.0573 -1.25
142.0651 C10H8N+ 1 142.0651 0.04
143.0725 C10H9N+ 1 143.073 -3.06
144.0445 C9H6NO+ 1 144.0444 0.93
144.0806 C10H10N+ 1 144.0808 -0.93
145.0648 C10H9O+ 1 145.0648 0.05
146.0602 C9H8NO+ 1 146.06 1.01
147.0805 C10H11O+ 1 147.0804 0.45
148.0518 C9H8O2+ 1 148.0519 -0.43
151.0752 C9H11O2+ 1 151.0754 -1.15
155.0367 C10H5NO+ 1 155.0366 0.57
155.0728 C11H9N+ 1 155.073 -0.66
156.0444 C10H6NO+ 1 156.0444 -0.12
157.0519 C10H7NO+ 1 157.0522 -2.26
157.0887 C11H11N+ 1 157.0886 0.79
158.0601 C10H8NO+ 1 158.06 0.06
159.0677 C10H9NO+ 1 159.0679 -0.9
160.0519 C10H8O2+ 1 160.0519 0.28
160.0753 C10H10NO+ 1 160.0757 -2.14
161.0597 C10H9O2+ 1 161.0597 0.09
162.068 C10H10O2+ 1 162.0675 2.82
170.0601 C11H8NO+ 1 170.06 0.21
171.0678 C11H9NO+ 1 171.0679 -0.15
172.0395 C10H6NO2+ 1 172.0393 1.15
172.0725 C8H12O4+ 1 172.073 -2.93
174.0549 C10H8NO2+ 1 174.055 -0.09
174.0674 C11H10O2+ 1 174.0675 -0.8
174.0913 C11H12NO+ 1 174.0913 -0.4
175.0753 C11H11O2+ 1 175.0754 -0.27
183.068 C12H9NO+ 1 183.0679 0.74
186.055 C11H8NO2+ 1 186.055 -0.03
187.0628 C11H9NO2+ 1 187.0628 -0.02
188.0708 C11H10NO2+ 1 188.0706 1.2
189.0784 C11H11NO2+ 1 189.0784 -0.17
190.0864 C11H12NO2+ 1 190.0863 0.64
200.0704 C12H10NO2+ 1 200.0706 -1
202.0862 C12H12NO2+ 1 202.0863 -0.39
204.0655 C11H10NO3+ 1 204.0655 -0.19
219.1045 C16H13N+ 1 219.1043 1.31
220.0761 C15H10NO+ 1 220.0757 1.76
222.0919 C15H12NO+ 1 222.0913 2.42
223.0992 C15H13NO+ 1 223.0992 0.15
224.1066 C15H14NO+ 1 224.107 -1.83
227.0935 C14H13NO2+ 1 227.0941 -2.58
234.0906 C16H12NO+ 1 234.0913 -3.13
235.0992 C16H13NO+ 1 235.0992 0.26
236.1074 C16H14NO+ 1 236.107 1.62
237.0789 C15H11NO2+ 1 237.0784 1.85
238.0858 C15H12NO2+ 1 238.0863 -1.93
240.1017 C15H14NO2+ 1 240.1019 -0.82
241.1108 C15H15NO2+ 1 241.1097 4.44
248.0703 C16H10NO2+ 1 248.0706 -1.18
248.1071 C17H14NO+ 1 248.107 0.27
249.0788 C16H11NO2+ 1 249.0784 1.53
249.115 C17H15NO+ 1 249.1148 0.76
250.0869 C16H12NO2+ 1 250.0863 2.7
251.0944 C16H13NO2+ 1 251.0941 1.11
252.1019 C16H14NO2+ 1 252.1019 0.15
254.1179 C16H16NO2+ 1 254.1176 1.25
262.0859 C17H12NO2+ 1 262.0863 -1.29
263.0945 C17H13NO2+ 1 263.0941 1.56
264.1021 C17H14NO2+ 1 264.1019 0.59
266.1174 C17H16NO2+ 1 266.1176 -0.43
267.0899 C16H13NO3+ 1 267.089 3.21
267.1267 C17H17NO2+ 1 267.1254 4.89
278.0804 C17H12NO3+ 1 278.0812 -2.92
278.1175 C18H16NO2+ 1 278.1176 -0.21
279.0895 C17H13NO3+ 1 279.089 1.74
279.1255 C18H17NO2+ 1 279.1254 0.51
280.0968 C17H14NO3+ 1 280.0968 -0.05
281.1058 C17H15NO3+ 1 281.1046 4.03
282.1125 C17H16NO3+ 1 282.1125 -0.03
292.0975 C18H14NO3+ 1 292.0968 2.34
294.1124 C18H16NO3+ 1 294.1125 -0.25
295.1204 C18H17NO3+ 1 295.1203 0.33
296.128 C18H18NO3+ 1 296.1281 -0.34
308.0917 C18H14NO4+ 1 308.0917 -0.11
308.1275 C19H18NO3+ 1 308.1281 -2.12
309.0998 C18H15NO4+ 1 309.0996 0.74
310.1073 C18H16NO4+ 1 310.1074 -0.19
322.1079 C19H16NO4+ 1 322.1074 1.52
324.1229 C19H18NO4+ 1 324.123 -0.36
340.1546 C20H22NO4+ 1 340.1543 0.77
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
91.054 1850.6 2
95.0491 24460.3 29
103.0543 3642.2 4
107.049 4442.6 5
108.0568 2275.2 2
115.0542 13131.8 15
116.0495 5442.6 6
117.0699 5257.6 6
123.044 87266.5 104
128.0496 12396.4 14
129.0572 5094.2 6
130.0651 5275.9 6
131.0492 5894.5 7
131.0729 5318 6
132.0569 4426.8 5
133.0647 4578.4 5
135.0442 4195.1 5
136.0517 5463.9 6
138.0675 4410.5 5
140.0495 3913.9 4
141.0571 7874.1 9
142.0651 26659.5 31
143.0725 6152.1 7
144.0445 5971.1 7
144.0806 9872.8 11
145.0648 8991.5 10
146.0602 6521.3 7
147.0805 6394 7
148.0518 20372.8 24
151.0752 10813.9 12
155.0367 3961.3 4
155.0728 4038.2 4
156.0444 31821.8 37
157.0519 10650.2 12
157.0887 4463.8 5
158.0601 79004.5 94
159.0677 40777.7 48
160.0519 3388.8 4
160.0753 12483.4 14
161.0597 6342.5 7
162.068 3663.4 4
170.0601 25884.1 30
171.0678 544382.3 649
172.0395 5643.8 6
172.0725 54788.4 65
174.0549 9408.6 11
174.0674 3356.6 4
174.0913 9493.7 11
175.0753 33955.7 40
183.068 2320.4 2
186.055 82911 98
187.0628 110887 132
188.0708 24397.2 29
189.0784 29808.2 35
190.0864 6528.8 7
200.0704 1851.8 2
202.0862 630529.6 752
204.0655 1994.9 2
219.1045 3959.4 4
220.0761 3691.7 4
222.0919 1918.8 2
223.0992 3290.1 3
224.1066 4655.7 5
227.0935 2580.6 3
234.0906 5197.4 6
235.0992 14851.4 17
236.1074 9645.6 11
237.0789 3229.4 3
238.0858 1725.3 2
240.1017 23431.3 27
241.1108 9225.9 11
248.0703 2466.5 2
248.1071 5111.1 6
249.0788 2156.6 2
249.115 11450.2 13
250.0869 2623.6 3
251.0944 9435.4 11
252.1019 39475.5 47
254.1179 7011.9 8
262.0859 4188.2 4
263.0945 9122.9 10
264.1021 28231.7 33
266.1174 34478.4 41
267.0899 3374.6 4
267.1267 5373.7 6
278.0804 2550 3
278.1175 13212.7 15
279.0895 16788.7 20
279.1255 5659.3 6
280.0968 90105.8 107
281.1058 15497.1 18
282.1125 37219.6 44
292.0975 8942.7 10
294.1124 51505.4 61
295.1204 24021.7 28
296.128 131894.9 157
308.0917 90535.7 108
308.1275 10134.2 12
309.0998 48217.3 57
310.1073 11816.3 14
322.1079 14214.1 16
324.1229 836897.1 999
340.1546 9379.3 11
//
