ACCESSION: MSBNK-Eawag-EQ01165003
RECORD_TITLE: Trimebutine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-8102d9a7776d6c6b8933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.18
  109.0649 C7H9O+ 1 109.0648 1.23
  116.0619 C9H8+ 1 116.0621 -1.4
  129.0699 C10H9+ 1 129.0699 -0.03
  131.0855 C10H11+ 1 131.0855 -0.33
  138.0674 C8H10O2+ 1 138.0675 -1.24
  139.0753 C8H11O2+ 1 139.0754 -0.11
  152.0466 C8H8O3+ 1 152.0468 -1.01
  154.0624 C8H10O3+ 1 154.0624 -0.18
  167.07 C9H11O3+ 1 167.0703 -1.53
  169.086 C9H13O3+ 1 169.0859 0.3
  195.0651 C10H11O4+ 1 195.0652 -0.21
  198.0522 C9H10O5+ 1 198.0523 -0.61
  213.0756 C10H13O5+ 1 213.0757 -0.57
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0542 3508205.8 59
  109.0649 418714.5 7
  116.0619 371275.8 6
  129.0699 915216.8 15
  131.0855 26637514 453
  138.0674 639573.2 10
  139.0753 826848.6 14
  152.0466 879252.4 14
  154.0624 11250609 191
  167.07 1694671.4 28
  169.086 4871835.5 82
  195.0651 58671280 999
  198.0522 2414994.5 41
  213.0756 2276397.8 38
//