ACCESSION: MSBNK-Eawag-EQ01080606
RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10806
CH$NAME: Desacetyl-Diltiazem
CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H24N2O3S
CH$EXACT_MASS: 372.1507636
CH$SMILES: CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC
CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3
CH$LINK: CAS 23515-44-8
CH$LINK: PUBCHEM CID:11068728
CH$LINK: INCHIKEY NZHUXMZTSSZXSB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9243880
AC$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 50-402
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 5.114 min
MS$FOCUSED_ION: BASE_PEAK 373.1576
MS$FOCUSED_ION: PRECURSOR_M/Z 373.158
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$SPLASH: splash10-0pb9-0900000000-7c497e6fd481e7da06d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.2
  70.0651 C4H8N+ 1 70.0651 -0.84
  72.0808 C4H10N+ 1 72.0808 0.1
  91.0542 C7H7+ 1 91.0542 0.09
  109.0106 C6H5S+ 1 109.0106 -0.2
  111.026 C6H7S+ 1 111.0263 -2.95
  117.0573 C8H7N+ 1 117.0573 0.39
  118.0651 C8H8N+ 1 118.0651 -0.58
  121.0646 C8H9O+ 2 121.0648 -1.29
  150.0371 C8H8NS+ 1 150.0372 -0.63
  178.0319 C9H8NOS+ 1 178.0321 -1
  202.0777 C16H10+ 2 202.0777 -0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0385 5326149 37
  70.0651 2845504.5 19
  72.0808 20950832 146
  91.0542 2767261.5 19
  109.0106 143155568 999
  111.026 4162156.5 29
  117.0573 3790884.2 26
  118.0651 1643397.1 11
  121.0646 4985688.5 34
  150.0371 113679152 793
  178.0319 22009396 153
  202.0777 21288220 148
//
