ACCESSION: MSBNK-Eawag-EQ01072406
RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-014r-3900000000-a20fce37605c5b3cd2fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.49
  67.0544 C5H7+ 1 67.0542 2.93
  77.0386 C6H5+ 1 77.0386 0.67
  78.0464 C6H6+ 1 78.0464 -0.1
  79.0543 C6H7+ 1 79.0542 1.47
  80.0622 C6H8+ 1 80.0621 2.43
  91.0542 C7H7+ 1 91.0542 -0.67
  93.0699 C7H9+ 1 93.0699 0.61
  95.0492 C6H7O+ 1 95.0491 0.48
  105.0337 C7H5O+ 1 105.0335 1.85
  106.0412 C7H6O+ 1 106.0413 -0.76
  107.0491 C7H7O+ 1 107.0491 -0.19
  108.0568 C7H8O+ 1 108.057 -1.53
  109.0649 C7H9O+ 1 109.0648 0.86
  119.0602 C7H7N2+ 1 119.0604 -1.13
  121.0283 C7H5O2+ 1 121.0284 -0.96
  121.0647 C8H9O+ 1 121.0648 -0.97
  123.0439 C7H7O2+ 1 123.0441 -1.02
  123.0807 C8H11O+ 1 123.0804 1.7
  135.0439 C8H7O2+ 1 135.0441 -0.83
  136.0518 C8H8O2+ 1 136.0519 -0.26
  137.06 C8H9O2+ 1 137.0597 2.41
  151.0389 C8H7O3+ 1 151.039 -0.56
  165.0547 C9H9O3+ 1 165.0546 0.37
  166.0623 C9H10O3+ 1 166.0624 -0.63
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0385 4905807 124
  67.0544 1851224.5 46
  77.0386 981118.8 24
  78.0464 4957238 125
  79.0543 1766859.9 44
  80.0622 1057261.9 26
  91.0542 29574358 748
  93.0699 1538290.8 38
  95.0492 2884247 73
  105.0337 2324855.8 58
  106.0412 4368798.5 110
  107.0491 2506828.8 63
  108.0568 3902521.8 98
  109.0649 1380699 34
  119.0602 1265022.2 32
  121.0283 7782029.5 197
  121.0647 1078091.5 27
  123.0439 2151505.5 54
  123.0807 1317206.2 33
  135.0439 15861077 401
  136.0518 25314900 641
  137.06 911978.2 23
  151.0389 19758250 500
  165.0547 14915928 377
  166.0623 39451688 999
//
