ACCESSION: MSBNK-Eawag-EQ01072404
RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-014i-0900000000-ef87a760da39d8944fcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.5
  93.0697 C7H9+ 1 93.0699 -1.77
  109.0648 C7H9O+ 1 109.0648 -0.26
  121.0648 C8H9O+ 1 121.0648 0.04
  123.0802 C8H11O+ 1 123.0804 -1.58
  136.0518 C8H8O2+ 1 136.0519 -0.6
  151.0388 C8H7O3+ 1 151.039 -1.17
  153.0908 C9H13O2+ 1 153.091 -1.39
  165.0545 C9H9O3+ 1 165.0546 -0.73
  166.0623 C9H10O3+ 1 166.0624 -0.81
  181.0858 C10H13O3+ 1 181.0859 -0.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0542 5358776 37
  93.0697 1529754.6 10
  109.0648 1444083 10
  121.0648 1621738.8 11
  123.0802 4045845 28
  136.0518 26719322 187
  151.0388 2532049.2 17
  153.0908 1850353.2 12
  165.0545 2456048.5 17
  166.0623 142254432 999
  181.0858 40792224 286
//
