ACCESSION: MSBNK-Eawag-EQ01163904
RECORD_TITLE: Drotaverine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fb9-0039000000-8e1dd8f7595b3d581fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0593 C8H9O2+ 1 137.0597 -2.83
148.0755 C9H10NO+ 1 148.0757 -1.31
163.0622 C9H9NO2+ 1 163.0628 -3.85
190.086 C11H12NO2+ 1 190.0863 -1.28
252.1024 C16H14NO2+ 1 252.1019 2.09
253.1099 C16H15NO2+ 1 253.1097 0.83
254.1183 C16H16NO2+ 1 254.1176 2.83
267.1259 C17H17NO2+ 1 267.1254 2.09
268.0965 C16H14NO3+ 1 268.0968 -1.22
268.133 C17H18NO2+ 1 268.1332 -0.91
269.1044 C16H15NO3+ 1 269.1046 -0.91
279.1262 C18H17NO2+ 1 279.1254 3
280.1332 C18H18NO2+ 1 280.1332 -0.09
281.1038 C17H15NO3+ 1 281.1046 -3.03
282.1123 C17H16NO3+ 1 282.1125 -0.57
283.1199 C17H17NO3+ 1 283.1203 -1.57
284.1275 C17H18NO3+ 1 284.1281 -2.14
285.1007 C16H15NO4+ 1 285.0996 3.86
294.1114 C18H16NO3+ 1 294.1125 -3.56
295.1202 C18H17NO3+ 1 295.1203 -0.48
296.0909 C17H14NO4+ 1 296.0917 -2.75
296.1278 C18H18NO3+ 1 296.1281 -0.93
297.0987 C17H15NO4+ 1 297.0996 -2.99
297.1349 C18H19NO3+ 1 297.1359 -3.53
298.107 C17H16NO4+ 1 298.1074 -1.37
308.1278 C19H18NO3+ 1 308.1281 -0.9
310.1069 C18H16NO4+ 1 310.1074 -1.42
310.1446 C19H20NO3+ 1 310.1438 2.79
311.114 C18H17NO4+ 1 311.1152 -3.8
312.1225 C18H18NO4+ 1 312.123 -1.76
313.1308 C18H19NO4+ 1 313.1309 -0.33
322.1427 C20H20NO3+ 1 322.1438 -3.27
326.1383 C19H20NO4+ 1 326.1387 -1.25
339.1832 C21H25NO3+ 1 339.1829 1.03
340.1543 C20H22NO4+ 1 340.1543 -0.14
341.1619 C20H23NO4+ 1 341.1622 -0.62
342.1697 C20H24NO4+ 1 342.17 -0.91
354.17 C21H24NO4+ 1 354.17 0.03
368.186 C22H26NO4+ 1 368.1856 1.11
370.2013 C22H28NO4+ 1 370.2013 -0.01
398.2317 C24H32NO4+ 1 398.2326 -2.14
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
137.0593 1509933.8 22
148.0755 1835776 27
163.0622 1030937.7 15
190.086 731364.2 11
252.1024 814812.6 12
253.1099 1673818.2 25
254.1183 2640298.2 39
267.1259 1134535.6 17
268.0965 1546890.2 23
268.133 1306708.2 19
269.1044 11350695 171
279.1262 1000128.1 15
280.1332 1177714.1 17
281.1038 938312.2 14
282.1123 17812976 268
283.1199 1312125.2 19
284.1275 2296957.5 34
285.1007 3533596.8 53
294.1114 1472808.6 22
295.1202 1945370.4 29
296.0909 951664.9 14
296.1278 5490632.5 82
297.0987 3866637 58
297.1349 943608.3 14
298.107 24926438 375
308.1278 1551383.2 23
310.1069 8937560 134
310.1446 2562222.8 38
311.114 1437637.4 21
312.1225 6010325.5 90
313.1308 6427914 96
322.1427 1201082.6 18
326.1383 66257176 999
339.1832 712871.7 10
340.1543 12943340 195
341.1619 7206412 108
342.1697 9381461 141
354.17 58764532 886
368.186 8203377.5 123
370.2013 13935135 210
398.2317 3671778.2 55
//
