ACCESSION: MSBNK-Eawag-EQ01163903
RECORD_TITLE: Drotaverine; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0fdk-0009000000-629258a86fd8a3f86950
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
254.1179 C16H16NO2+ 1 254.1176 1.45
269.1038 C16H15NO3+ 1 269.1046 -3.18
282.1119 C17H16NO3+ 1 282.1125 -2.19
296.1279 C18H18NO3+ 1 296.1281 -0.72
297.136 C18H19NO3+ 1 297.1359 0.17
298.1069 C17H16NO4+ 1 298.1074 -1.68
310.1449 C19H20NO3+ 1 310.1438 3.77
312.1228 C18H18NO4+ 1 312.123 -0.88
313.1303 C18H19NO4+ 1 313.1309 -1.89
314.1751 C19H24NO3+ 1 314.1751 0.01
324.1596 C20H22NO3+ 1 324.1594 0.65
326.1375 C19H20NO4+ 1 326.1387 -3.5
340.154 C20H22NO4+ 1 340.1543 -0.95
341.1619 C20H23NO4+ 1 341.1622 -0.88
352.1922 C22H26NO3+ 1 352.1907 4.13
354.1701 C21H24NO4+ 1 354.17 0.29
368.186 C22H26NO4+ 1 368.1856 0.94
369.1946 C22H27NO4+ 1 369.1935 2.98
370.2013 C22H28NO4+ 1 370.2013 0.07
398.2327 C24H32NO4+ 1 398.2326 0.31
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
254.1179 1060691.5 7
269.1038 1870439 13
282.1119 4426887 32
296.1279 1743714.5 12
297.136 661674.9 4
298.1069 3155781.5 23
310.1449 1469599.5 10
312.1228 1410465.2 10
313.1303 2040661 15
314.1751 3267082.5 24
324.1596 3685174.5 27
326.1375 24868262 184
340.154 7835827 57
341.1619 10967855 81
352.1922 4155436 30
354.1701 78009384 577
368.186 10344208 76
369.1946 1720127.4 12
370.2013 87147408 645
398.2327 134971936 999
//
