ACCESSION: MSBNK-Eawag-EQ01165004
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0002-1900000000-7f36b71e7e2162d82614
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.08
77.0388 C6H5+ 1 77.0386 3.26
79.0542 C6H7+ 1 79.0542 -0.94
81.0335 C5H5O+ 1 81.0335 0.72
81.0698 C6H9+ 1 81.0699 -0.61
91.0542 C7H7+ 1 91.0542 -0.09
95.0493 C6H7O+ 1 95.0491 2.16
96.0567 C6H8O+ 1 96.057 -3.01
107.0494 C7H7O+ 1 107.0491 1.95
108.0572 C7H8O+ 1 108.057 1.8
109.0647 C7H9O+ 1 109.0648 -1.22
115.0544 C9H7+ 1 115.0542 1.62
116.0623 C9H8+ 1 116.0621 1.88
122.0363 C7H6O2+ 1 122.0362 0.38
124.0518 C7H8O2+ 1 124.0519 -0.5
129.0699 C10H9+ 1 129.0699 0.2
131.0855 C10H11+ 1 131.0855 0.14
138.0679 C8H10O2+ 1 138.0675 2.74
139.0392 C7H7O3+ 1 139.039 1.6
139.0752 C8H11O2+ 1 139.0754 -0.99
152.0466 C8H8O3+ 1 152.0468 -1.01
154.0624 C8H10O3+ 1 154.0624 -0.08
167.0704 C9H11O3+ 1 167.0703 0.48
169.0856 C9H13O3+ 1 169.0859 -2.05
195.0652 C10H11O4+ 1 195.0652 0.1
198.0521 C9H10O5+ 1 198.0523 -0.69
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0386 365884.3 9
77.0388 472779.4 12
79.0542 1946161.1 52
81.0335 609730.4 16
81.0698 938797.8 25
91.0542 11773234 319
95.0493 440378.9 11
96.0567 757337.4 20
107.0494 333146.4 9
108.0572 419644.2 11
109.0647 1903179.4 51
115.0544 545022.1 14
116.0623 1679048.2 45
122.0363 1086307.4 29
124.0518 1995609.8 54
129.0699 1888987.6 51
131.0855 16211105 439
138.0679 1434054.8 38
139.0392 439582.4 11
139.0752 4967697 134
152.0466 6082979.5 164
154.0624 11734788 318
167.0704 5305270 143
169.0856 1195530.1 32
195.0652 36830260 999
198.0521 2489673.8 67
//
