ACCESSION: MSBNK-Eawag-EQ01072407
RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10724
CH$NAME: Trimetazidine
CH$NAME: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.1630426
CH$SMILES: COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC
CH$IUPAC: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
CH$LINK: CAS 738-70-5
CH$LINK: CHEBI 94789
CH$LINK: KEGG D08642
CH$LINK: PUBCHEM CID:21109
CH$LINK: INCHIKEY UHWVSEOVJBQKBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19853
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-294
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 1.902 min
MS$FOCUSED_ION: BASE_PEAK 267.1699
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
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 3.15.1.1
PK$SPLASH: splash10-014u-9700000000-9c67991ee2b87665ff39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.72
  53.0386 C4H5+ 1 53.0386 1.01
  65.0385 C5H5+ 1 65.0386 -0.49
  67.0544 C5H7+ 1 67.0542 2.02
  77.0384 C6H5+ 1 77.0386 -1.71
  78.0464 C6H6+ 1 78.0464 0
  79.0541 C6H7+ 1 79.0542 -1.62
  80.0623 C6H8+ 1 80.0621 2.62
  91.0542 C7H7+ 1 91.0542 -0.08
  93.0337 C6H5O+ 1 93.0335 2.51
  95.0491 C6H7O+ 1 95.0491 -0.89
  105.0337 C7H5O+ 1 105.0335 1.85
  105.0449 C6H5N2+ 1 105.0447 1.89
  106.0413 C7H6O+ 1 106.0413 0.17
  107.0491 C7H7O+ 1 107.0491 -0.76
  108.0571 C7H8O+ 1 108.057 1.15
  121.0284 C7H5O2+ 1 121.0284 -0.46
  123.0442 C7H7O2+ 1 123.0441 1.52
  135.0441 C8H7O2+ 1 135.0441 -0.03
  136.0517 C8H8O2+ 1 136.0519 -1.5
  151.0389 C8H7O3+ 1 151.039 -0.16
  165.0548 C9H9O3+ 1 165.0546 0.84
  166.062 C9H10O3+ 1 166.0624 -2.83
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.0231 1180331.1 36
  53.0386 1565743.4 48
  65.0385 32232490 999
  67.0544 2551833 79
  77.0384 1947421.9 60
  78.0464 15242478 472
  79.0541 4587520.5 142
  80.0623 773745.2 23
  91.0542 27057278 838
  93.0337 1487476.1 46
  95.0491 5941796.5 184
  105.0337 6483140.5 200
  105.0449 2674007.2 82
  106.0413 2960617.5 91
  107.0491 2891947.2 89
  108.0571 1881573.4 58
  121.0284 14642587 453
  123.0442 2043018.2 63
  135.0441 20254988 627
  136.0517 4676876.5 144
  151.0389 8097972.5 250
  165.0548 7591646.5 235
  166.062 2374395.8 73
//
