ACCESSION: MSBNK-Eawag-EQ01165008
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 150%; 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 11650
CH$NAME: Trimebutine
CH$NAME: [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29NO5
CH$EXACT_MASS: 387.204573028
CH$SMILES: CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C
CH$IUPAC: InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
CH$LINK: CHEBI
94458
CH$LINK: PUBCHEM
CID:5573
CH$LINK: INCHIKEY
LORDFXWUHHSAQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5372
AC$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 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-417
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 6.755 min
MS$FOCUSED_ION: BASE_PEAK 388.2118
MS$FOCUSED_ION: PRECURSOR_M/Z 388.2118
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$SPLASH: splash10-0uxu-9100000000-29612aedfd66df5f610d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.23
51.0229 C4H3+ 1 51.0229 -0.15
52.0309 C4H4+ 1 52.0308 3.6
53.0023 C3HO+ 1 53.0022 2.54
53.0386 C4H5+ 1 53.0386 0.08
55.0178 C3H3O+ 1 55.0178 -1.29
63.0229 C5H3+ 1 63.0229 -0.49
64.0309 C5H4+ 1 64.0308 1.86
65.0386 C5H5+ 1 65.0386 0.14
66.01 C4H2O+ 1 66.01 0
66.0463 C5H6+ 1 66.0464 -1.17
67.0545 C5H7+ 1 67.0542 3.36
68.0255 C4H4O+ 1 68.0257 -1.76
68.9973 C3HO2+ 1 68.9971 2.23
76.0309 C6H4+ 1 76.0308 2.54
77.0386 C6H5+ 1 77.0386 0.29
78.0467 C6H6+ 1 78.0464 3.48
79.0179 C5H3O+ 1 79.0178 0.42
79.0542 C6H7+ 1 79.0542 0.02
81.0335 C5H5O+ 1 81.0335 -0.22
89.0388 C7H5+ 1 89.0386 1.98
91.0543 C7H7+ 1 91.0542 0.5
92.0257 C6H4O+ 1 92.0257 0.7
94.0051 C5H2O2+ 1 94.0049 1.37
95.0492 C6H7O+ 1 95.0491 0.32
96.0205 C5H4O2+ 1 96.0206 -1.01
107.0129 C6H3O2+ 1 107.0128 0.89
108.0209 C6H4O2+ 1 108.0206 3.22
109.0284 C6H5O2+ 1 109.0284 0.4
115.0543 C9H7+ 1 115.0542 0.69
116.0622 C9H8+ 1 116.0621 0.96
121.0286 C7H5O2+ 1 121.0284 1.56
128.0625 C10H8+ 1 128.0621 3.52
151.0388 C8H7O3+ 1 151.039 -1.24
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0152 876710.9 77
51.0229 4709245.5 416
52.0309 348345.7 30
53.0023 811871.1 71
53.0386 10462074 925
55.0178 1366355.6 120
63.0229 1380682.4 122
64.0309 959168.4 84
65.0386 9118113 806
66.01 1714571 151
66.0463 2021967.1 178
67.0545 666851.9 58
68.0255 1146208.8 101
68.9973 555597.8 49
76.0309 515467.5 45
77.0386 4606683 407
78.0467 722098.1 63
79.0179 1176129.5 104
79.0542 420811.2 37
81.0335 3020549.2 267
89.0388 438824.8 38
91.0543 11292358 999
92.0257 1292604.1 114
94.0051 1341835.8 118
95.0492 2117732.5 187
96.0205 282593 25
107.0129 2015020.1 178
108.0209 474457.4 41
109.0284 2241575.2 198
115.0543 3644239.8 322
116.0622 533205.6 47
121.0286 1995157.4 176
128.0625 925738.9 81
151.0388 599543.6 53
//
