ACCESSION: MSBNK-Eawag-EQ01072405
RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-014i-1900000000-30e34a8713410e212163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.1
  78.0463 C6H6+ 1 78.0464 -0.68
  91.0542 C7H7+ 1 91.0542 -0.42
  93.0699 C7H9+ 1 93.0699 0.2
  95.049 C6H7O+ 1 95.0491 -1.13
  106.0415 C7H6O+ 1 106.0413 1.9
  108.057 C7H8O+ 1 108.057 0.1
  109.0647 C7H9O+ 1 109.0648 -1.1
  121.0645 C8H9O+ 1 121.0648 -2.36
  123.0805 C8H11O+ 1 123.0804 0.28
  135.044 C8H7O2+ 1 135.0441 -0.26
  136.0518 C8H8O2+ 1 136.0519 -0.49
  151.0389 C8H7O3+ 1 151.039 -0.16
  153.0903 C9H13O2+ 1 153.091 -4.68
  165.0543 C9H9O3+ 1 165.0546 -1.75
  166.0624 C9H10O3+ 1 166.0624 -0.35
  181.0859 C10H13O3+ 1 181.0859 -0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 1108990.6 14
  78.0463 1160726.4 15
  91.0542 11804791 155
  93.0699 1679700.4 22
  95.049 1079561.4 14
  106.0415 1950377.8 25
  108.057 2443436.8 32
  109.0647 1557164.5 20
  121.0645 1525260.4 20
  123.0805 2780893.8 36
  135.044 5294648 69
  136.0518 27279692 358
  151.0389 9383879 123
  153.0903 855945.9 11
  165.0543 6070602 79
  166.0624 75918488 999
  181.0859 3719512 48
//
