ACCESSION: MSBNK-Eawag-EQ01165005
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0f6x-5900000000-43713707a73bd3fb5b07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.93
65.0385 C5H5+ 1 65.0386 -0.91
66.0465 C5H6+ 1 66.0464 1.83
67.0545 C5H7+ 1 67.0542 3.36
77.0387 C6H5+ 1 77.0386 0.99
78.0463 C6H6+ 1 78.0464 -0.73
79.0542 C6H7+ 1 79.0542 -0.27
81.0335 C5H5O+ 1 81.0335 0.15
81.0698 C6H9+ 1 81.0699 -0.99
91.0542 C7H7+ 1 91.0542 0.16
92.0256 C6H4O+ 1 92.0257 -0.54
93.0335 C6H5O+ 1 93.0335 0.62
94.0413 C6H6O+ 1 94.0413 -0.34
95.0492 C6H7O+ 1 95.0491 1.12
96.057 C6H8O+ 1 96.057 -0.15
103.0544 C8H7+ 1 103.0542 1.24
106.0413 C7H6O+ 1 106.0413 -0.12
107.0494 C7H7O+ 1 107.0491 1.95
108.0574 C7H8O+ 1 108.057 3.92
109.0286 C6H5O2+ 1 109.0284 2.08
109.0647 C7H9O+ 1 109.0648 -1.15
111.0806 C7H11O+ 1 111.0804 1.57
115.0542 C9H7+ 1 115.0542 -0.17
116.062 C9H8+ 1 116.0621 -0.28
121.0288 C7H5O2+ 1 121.0284 2.94
122.0364 C7H6O2+ 1 122.0362 1.32
123.0445 C7H7O2+ 1 123.0441 3.26
124.0518 C7H8O2+ 1 124.0519 -0.25
129.0698 C10H9+ 1 129.0699 -0.39
131.0856 C10H11+ 1 131.0855 0.25
134.0367 C8H6O2+ 1 134.0362 3.41
137.0229 C7H5O3+ 1 137.0233 -3.1
138.0676 C8H10O2+ 1 138.0675 0.86
139.039 C7H7O3+ 1 139.039 0.28
139.0753 C8H11O2+ 1 139.0754 -0.66
151.0389 C8H7O3+ 1 151.039 -0.23
152.0468 C8H8O3+ 1 152.0468 0.19
154.0624 C8H10O3+ 1 154.0624 0.02
167.0702 C9H11O3+ 1 167.0703 -0.61
183.0296 C8H7O5+ 1 183.0288 4.37
195.0653 C10H11O4+ 1 195.0652 0.42
198.0526 C9H10O5+ 1 198.0523 1.7
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0385 1806075.1 89
65.0385 1322860.4 65
66.0465 552557.2 27
67.0545 565980.9 28
77.0387 2399705.2 118
78.0463 429649 21
79.0542 4654563 230
81.0335 3646504.5 180
81.0698 1869426 92
91.0542 20170918 999
92.0256 318901.5 15
93.0335 537453.6 26
94.0413 766614 37
95.0492 1707524.4 84
96.057 2335439.8 115
103.0544 699100.7 34
106.0413 458547.8 22
107.0494 506610.3 25
108.0574 733950.7 36
109.0286 853423.3 42
109.0647 2607557.2 129
111.0806 628020.4 31
115.0542 676035 33
116.062 2800102.8 138
121.0288 543382.6 26
122.0364 2618147.5 129
123.0445 792776 39
124.0518 4566473 226
129.0698 2662181.2 131
131.0856 5947680 294
134.0367 754634.3 37
137.0229 1690597.6 83
138.0676 1845204.4 91
139.039 2043833.2 101
139.0753 5234465 259
151.0389 1255601 62
152.0468 10486473 519
154.0624 7646982 378
167.0702 2881627.8 142
183.0296 646528.2 32
195.0653 9661046 478
198.0526 1045252.3 51
//
