ACCESSION: MSBNK-Eawag-EQ01165009
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0gb9-9000000000-48780cf62df2c9f3bf81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.46
51.0229 C4H3+ 1 51.0229 -0.15
52.0308 C4H4+ 1 52.0308 0.52
53.0022 C3HO+ 1 53.0022 0.81
53.0386 C4H5+ 1 53.0386 -0.07
55.0179 C3H3O+ 1 55.0178 1.07
63.023 C5H3+ 1 63.0229 0.54
64.0308 C5H4+ 1 64.0308 1.38
65.0386 C5H5+ 1 65.0386 0.26
66.01 C4H2O+ 1 66.01 -0.58
66.0465 C5H6+ 1 66.0464 1.49
67.0544 C5H7+ 1 67.0542 3.02
68.0256 C4H4O+ 1 68.0257 -0.41
68.9972 C3HO2+ 1 68.9971 1.01
77.0386 C6H5+ 1 77.0386 0
78.0465 C6H6+ 1 78.0464 1.42
79.0178 C5H3O+ 1 79.0178 -0.55
81.0334 C5H5O+ 1 81.0335 -0.88
89.0387 C7H5+ 1 89.0386 1.47
91.0543 C7H7+ 1 91.0542 1
92.0257 C6H4O+ 1 92.0257 0.37
94.0051 C5H2O2+ 1 94.0049 2.02
95.0492 C6H7O+ 1 95.0491 0.4
107.0132 C6H3O2+ 1 107.0128 4.17
109.0284 C6H5O2+ 1 109.0284 -0.3
115.0541 C9H7+ 1 115.0542 -0.9
121.0287 C7H5O2+ 1 121.0284 2.63
128.0623 C10H8+ 1 128.0621 1.73
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0151 2018469.5 196
51.0229 5550998 541
52.0308 671821.2 65
53.0022 1512420 147
53.0386 6308298 615
55.0179 1587653.5 154
63.023 3501360 341
64.0308 1002434.2 97
65.0386 10240066 999
66.01 3146673 306
66.0465 1020942.4 99
67.0544 251456.9 24
68.0256 780353.1 76
68.9972 513668.6 50
77.0386 2116461.5 206
78.0465 513195.6 50
79.0178 870059.4 84
81.0334 1629646.6 158
89.0387 733967.7 71
91.0543 4886884 476
92.0257 398174.6 38
94.0051 1012713 98
95.0492 922639.9 90
107.0132 635723.4 62
109.0284 417756.1 40
115.0541 3217820.8 313
121.0287 606648 59
128.0623 548185.3 53
//
