ACCESSION: MSBNK-Eawag-EQ01163905
RECORD_TITLE: Drotaverine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11639
CH$NAME: Drotaverine
CH$NAME: 1-(3,4-Diethoxybenzylidene)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CH$NAME: 1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31NO4
CH$EXACT_MASS: 397.225308472
CH$SMILES: CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC
CH$IUPAC: InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3
CH$LINK: PUBCHEM
CID:26394
CH$LINK: INCHIKEY
OMFNSKIUKYOYRG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24589
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-427
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.550 min
MS$FOCUSED_ION: BASE_PEAK 398.2321
MS$FOCUSED_ION: PRECURSOR_M/Z 398.2326
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 3.11.2
PK$SPLASH: splash10-02bb-0193000000-bdf0ff9428290d9315d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0492 C7H7O+ 1 107.0491 0.81
119.049 C8H7O+ 1 119.0491 -0.84
123.0438 C7H7O2+ 1 123.0441 -2.39
131.0485 C9H7O+ 1 131.0491 -4.69
137.0601 C8H9O2+ 1 137.0597 3.07
146.0603 C9H8NO+ 1 146.06 1.98
147.0681 C9H9NO+ 1 147.0679 1.26
148.076 C9H10NO+ 1 148.0757 2.4
149.0594 C9H9O2+ 1 149.0597 -1.96
162.0551 C9H8NO2+ 1 162.055 0.65
163.0625 C9H9NO2+ 1 163.0628 -1.98
174.0552 C10H8NO2+ 1 174.055 1.64
176.0705 C10H10NO2+ 1 176.0706 -0.74
177.0779 C10H11NO2+ 1 177.0784 -2.89
190.0869 C11H12NO2+ 1 190.0863 3.29
210.0918 C14H12NO+ 1 210.0913 2.23
212.1074 C14H14NO+ 1 212.107 1.93
214.086 C13H12NO2+ 1 214.0863 -1.25
222.092 C15H12NO+ 1 222.0913 2.83
224.1068 C15H14NO+ 1 224.107 -0.8
228.1021 C14H14NO2+ 1 228.1019 1.02
238.0871 C15H12NO2+ 1 238.0863 3.58
240.1019 C15H14NO2+ 1 240.1019 -0.17
241.11 C15H15NO2+ 1 241.1097 1.11
242.1175 C15H16NO2+ 1 242.1176 -0.33
250.0873 C16H12NO2+ 1 250.0863 4.14
252.1015 C16H14NO2+ 1 252.1019 -1.67
253.1101 C16H15NO2+ 1 253.1097 1.5
254.1178 C16H16NO2+ 1 254.1176 1.09
256.0966 C15H14NO3+ 1 256.0968 -0.69
266.0819 C16H12NO3+ 1 266.0812 2.86
266.1172 C17H16NO2+ 1 266.1176 -1.3
267.0891 C16H13NO3+ 1 267.089 0.3
267.1264 C17H17NO2+ 1 267.1254 3.81
268.0972 C16H14NO3+ 1 268.0968 1.51
268.1338 C17H18NO2+ 1 268.1332 2.05
269.1045 C16H15NO3+ 1 269.1046 -0.57
270.1128 C16H16NO3+ 1 270.1125 1.32
278.1182 C18H16NO2+ 1 278.1176 2.17
279.1255 C18H17NO2+ 1 279.1254 0.38
280.097 C17H14NO3+ 1 280.0968 0.81
280.1342 C18H18NO2+ 1 280.1332 3.39
281.1049 C17H15NO3+ 1 281.1046 0.77
282.1122 C17H16NO3+ 1 282.1125 -1
283.1198 C17H17NO3+ 1 283.1203 -1.89
284.091 C16H14NO4+ 1 284.0917 -2.75
284.1283 C17H18NO3+ 1 284.1281 0.66
285.0999 C16H15NO4+ 1 285.0996 1.29
294.1123 C18H16NO3+ 1 294.1125 -0.55
295.1211 C18H17NO3+ 1 295.1203 2.83
296.0911 C17H14NO4+ 1 296.0917 -2.24
296.1289 C18H18NO3+ 1 296.1281 2.78
297.0993 C17H15NO4+ 1 297.0996 -0.83
298.1072 C17H16NO4+ 1 298.1074 -0.76
308.1274 C19H18NO3+ 1 308.1281 -2.18
310.107 C18H16NO4+ 1 310.1074 -1.32
310.1437 C19H20NO3+ 1 310.1438 -0.07
311.1163 C18H17NO4+ 1 311.1152 3.36
312.122 C18H18NO4+ 1 312.123 -3.33
313.1301 C18H19NO4+ 1 313.1309 -2.37
322.1434 C20H20NO3+ 1 322.1438 -1.18
326.1386 C19H20NO4+ 1 326.1387 -0.32
342.1699 C20H24NO4+ 1 342.17 -0.19
352.1921 C22H26NO3+ 1 352.1907 3.78
354.1703 C21H24NO4+ 1 354.17 0.89
368.1865 C22H26NO4+ 1 368.1856 2.35
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
107.0492 1118256.8 24
119.049 768571.8 16
123.0438 2395713.5 52
131.0485 778995.7 17
137.0601 2161582.5 47
146.0603 1188122.4 26
147.0681 726864.7 15
148.076 1752249.8 38
149.0594 645417.3 14
162.0551 2530871.8 55
163.0625 4738159.5 104
174.0552 566387.3 12
176.0705 1236168.5 27
177.0779 1041417.4 22
190.0869 1507005.8 33
210.0918 2085146.1 45
212.1074 1452162.9 31
214.086 1196412.5 26
222.092 1750050.6 38
224.1068 1730461.5 38
228.1021 1224281.6 26
238.0871 2985655 65
240.1019 4883599.5 107
241.11 1726566.4 38
242.1175 2553380.8 56
250.0873 1241908.6 27
252.1015 4842457.5 106
253.1101 2405654.2 52
254.1178 2074413.8 45
256.0966 1962309.4 43
266.0819 2379960.8 52
266.1172 1519202.6 33
267.0891 1744008.9 38
267.1264 998686.2 21
268.0972 7438432.5 163
268.1338 1937938.4 42
269.1045 20086872 442
270.1128 6813577 149
278.1182 1076914 23
279.1255 1438501.5 31
280.097 3452095 75
280.1342 1795186 39
281.1049 2227367.5 49
282.1122 18730746 412
283.1198 1554376 34
284.091 2584914 56
284.1283 3662701.2 80
285.0999 4310924 94
294.1123 3840068.2 84
295.1211 2359504.8 51
296.0911 4796058 105
296.1289 6470900.5 142
297.0993 8374841.5 184
298.1072 45386828 999
308.1274 3066083.5 67
310.107 20290072 446
310.1437 1561607.9 34
311.1163 2304493.8 50
312.122 7988666 175
313.1301 1350047.1 29
322.1434 915744.7 20
326.1386 30834268 678
342.1699 1059147.2 23
352.1921 628116.4 13
354.1703 7421177 163
368.1865 1430911.8 31
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