ACCESSION: MSBNK-Eawag-EQ01072403
RECORD_TITLE: Trimetazidine; LC-ESI-QFT; MS2; CE: 25%; 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 25 % (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$SPLASH: splash10-00lr-0900000000-4eec33744d24e0dc9a80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0802 C8H11O+ 1 123.0804 -1.83
  136.0518 C8H8O2+ 1 136.0519 -0.38
  166.0623 C9H10O3+ 1 166.0624 -0.81
  181.0857 C10H13O3+ 1 181.0859 -0.95
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  123.0802 2237826.2 14
  136.0518 6713505.5 42
  166.0623 79127880 499
  181.0857 158229712 999
//
