ACCESSION: MSBNK-Eawag-EQ01080605
RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0udi-0900000000-59cf7ac00c18379d9eaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -0.54
  109.0106 C6H5S+ 1 109.0106 -0.41
  111.0263 C6H7S+ 1 111.0263 -0.2
  117.057 C8H7N+ 1 117.0573 -2.28
  118.0651 C8H8N+ 1 118.0651 -0.52
  121.0649 C8H9O+ 1 121.0648 1.23
  136.0211 C7H6NS+ 1 136.0215 -3.07
  150.0371 C8H8NS+ 1 150.0372 -0.83
  178.0319 C9H8NOS+ 1 178.0321 -0.91
  202.0777 C16H10+ 2 202.0777 -0.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0807 21248554 169
  109.0106 54341844 433
  111.0263 1580997.2 12
  117.057 2332939 18
  118.0651 1398346.2 11
  121.0649 4074388 32
  136.0211 1881213.8 15
  150.0371 125179008 999
  178.0319 63563136 507
  202.0777 21728290 173
//
