ACCESSION: MSBNK-Eawag-EQ01165007
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0006-9300000000-d3429f80c18035595497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.08
53.0386 C4H5+ 1 53.0386 0.08
55.0179 C3H3O+ 1 55.0178 1.07
64.0309 C5H4+ 1 64.0308 2.93
65.0386 C5H5+ 1 65.0386 0.03
66.0099 C4H2O+ 1 66.01 -1.04
66.0464 C5H6+ 1 66.0464 0.1
67.0543 C5H7+ 1 67.0542 0.52
68.0259 C4H4O+ 1 68.0257 2.73
76.031 C6H4+ 1 76.0308 2.94
77.0385 C6H5+ 1 77.0386 -0.5
78.0467 C6H6+ 1 78.0464 3.38
79.0178 C5H3O+ 1 79.0178 -0.06
79.0541 C6H7+ 1 79.0542 -1.72
81.0335 C5H5O+ 1 81.0335 0.44
91.0542 C7H7+ 1 91.0542 0.24
92.0257 C6H4O+ 1 92.0257 0.12
93.0338 C6H5O+ 1 93.0335 2.92
94.0049 C5H2O2+ 1 94.0049 -0.33
94.0413 C6H6O+ 1 94.0413 0.07
95.0493 C6H7O+ 1 95.0491 1.76
96.0204 C5H4O2+ 1 96.0206 -1.49
103.0544 C8H7+ 1 103.0542 1.38
107.0129 C6H3O2+ 1 107.0128 1.25
108.0205 C6H4O2+ 1 108.0206 -0.66
109.0284 C6H5O2+ 1 109.0284 0.33
109.0651 C7H9O+ 1 109.0648 2.63
111.0444 C6H7O2+ 1 111.0441 3.16
115.0543 C9H7+ 1 115.0542 0.69
116.0622 C9H8+ 1 116.0621 1.23
121.0284 C7H5O2+ 1 121.0284 -0.27
122.0366 C7H6O2+ 1 122.0362 2.69
123.0444 C7H7O2+ 1 123.0441 2.57
124.0524 C7H8O2+ 1 124.0519 4.42
128.0622 C10H8+ 1 128.0621 1.37
137.0234 C7H5O3+ 1 137.0233 0.35
139.0396 C7H7O3+ 1 139.039 4.45
151.039 C8H7O3+ 1 151.039 -0.12
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.0229 1654509.5 75
53.0386 10635331 486
55.0179 559260.5 25
64.0309 789820.9 36
65.0386 6645734.5 304
66.0099 499365.7 22
66.0464 2385987 109
67.0543 1124512.1 51
68.0259 465730.2 21
76.031 373535.6 17
77.0385 6382217 291
78.0467 1030760.3 47
79.0178 588300.2 26
79.0541 1618353.1 74
81.0335 7533747 344
91.0542 21835996 999
92.0257 1719609 78
93.0338 939181.3 42
94.0049 552750.3 25
94.0413 1185432.9 54
95.0493 2950116.8 134
96.0204 441899.7 20
103.0544 347525.4 15
107.0129 2956437.2 135
108.0205 400237.2 18
109.0284 3143839 143
109.0651 546319.1 24
111.0444 1228003.5 56
115.0543 2602771.5 119
116.0622 1833175.5 83
121.0284 2757630 126
122.0366 1319566.1 60
123.0444 448219.9 20
124.0524 343175.8 15
128.0622 1105056 50
137.0234 3093992.8 141
139.0396 731819.4 33
151.039 2192350.5 100
//
