ACCESSION: MSBNK-Eawag-EQ01165006
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0006-9700000000-dd994d0f418c82645e71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.86
65.0386 C5H5+ 1 65.0386 0.61
66.0464 C5H6+ 1 66.0464 -0.25
67.0544 C5H7+ 1 67.0542 1.88
68.0258 C4H4O+ 1 68.0257 2.5
77.0386 C6H5+ 1 77.0386 0.69
78.0465 C6H6+ 1 78.0464 1.81
79.0543 C6H7+ 1 79.0542 0.41
81.0335 C5H5O+ 1 81.0335 0.63
81.0699 C6H9+ 1 81.0699 -0.14
91.0542 C7H7+ 1 91.0542 0.16
92.0259 C6H4O+ 1 92.0257 2.36
93.0336 C6H5O+ 1 93.0335 1.03
94.0413 C6H6O+ 1 94.0413 -0.66
95.0492 C6H7O+ 1 95.0491 0.4
96.057 C6H8O+ 1 96.057 0.57
103.0543 C8H7+ 1 103.0542 1.01
106.0416 C7H6O+ 1 106.0413 2.68
107.0129 C6H3O2+ 1 107.0128 1.46
107.049 C7H7O+ 1 107.0491 -0.97
108.0573 C7H8O+ 1 108.057 2.79
109.0284 C6H5O2+ 1 109.0284 0.26
109.0648 C7H9O+ 1 109.0648 0.11
111.0441 C6H7O2+ 1 111.0441 0.35
115.0545 C9H7+ 1 115.0542 2.55
116.062 C9H8+ 1 116.0621 -0.22
121.0285 C7H5O2+ 1 121.0284 0.61
122.0364 C7H6O2+ 1 122.0362 1.38
123.0442 C7H7O2+ 1 123.0441 1.4
124.0518 C7H8O2+ 1 124.0519 -0.74
128.0624 C10H8+ 1 128.0621 2.92
129.0698 C10H9+ 1 129.0699 -0.86
131.0857 C10H11+ 1 131.0855 0.95
134.0367 C8H6O2+ 1 134.0362 3.52
137.0233 C7H5O3+ 1 137.0233 -0.43
138.0679 C8H10O2+ 1 138.0675 2.96
139.039 C7H7O3+ 1 139.039 0.28
139.0754 C8H11O2+ 1 139.0754 0.55
151.039 C8H7O3+ 1 151.039 -0.12
152.0468 C8H8O3+ 1 152.0468 -0.11
154.0624 C8H10O3+ 1 154.0624 0.02
167.0703 C9H11O3+ 1 167.0703 0.39
183.0293 C8H7O5+ 1 183.0288 2.96
195.0652 C10H11O4+ 1 195.0652 0.26
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0385 4969747 225
65.0386 2474841.2 112
66.0464 1178737.5 53
67.0544 780438 35
68.0258 434275.9 19
77.0386 4876945.5 221
78.0465 774845.8 35
79.0543 3048683.5 138
81.0335 8127838.5 368
81.0699 1308405 59
91.0542 22036718 999
92.0259 863632.8 39
93.0336 970204.2 43
94.0413 1231810 55
95.0492 3357355.5 152
96.057 3420179.8 155
103.0543 376023.5 17
106.0416 686865.1 31
107.0129 847082.2 38
107.049 240312.2 10
108.0573 771121.5 34
109.0284 2027046.5 91
109.0648 1747676.5 79
111.0441 1145256.5 51
115.0545 1055650.5 47
116.062 2991640.5 135
121.0285 1342090.6 60
122.0364 2935492.2 133
123.0442 1298725.1 58
124.0518 3468910.5 157
128.0624 700237.3 31
129.0698 1976805.8 89
131.0857 1815192.4 82
134.0367 574332.8 26
137.0233 3893687.8 176
138.0679 992732.1 45
139.039 2742397.2 124
139.0754 2200829.8 99
151.039 2935290 133
152.0468 5198917.5 235
154.0624 2929152.5 132
167.0703 528308.8 23
183.0293 488859.8 22
195.0652 1221010.2 55
//
