ACCESSION: MSBNK-Eawag-EQ01080609
RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-014i-9110000000-1ae1f63fe2373be5f0a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.13
  56.0495 C3H6N+ 1 56.0495 1
  58.0651 C3H8N+ 1 58.0651 -1.11
  65.0385 C5H5+ 1 65.0386 -0.49
  68.9794 C3HS+ 1 68.9793 0.04
  78.0463 C6H6+ 1 78.0464 -0.78
  89.0386 C7H5+ 1 89.0386 0.8
  90.0464 C7H6+ 1 90.0464 0.4
  91.0543 C7H7+ 1 91.0542 1.09
  95.0492 C6H7O+ 1 95.0491 0.56
  108.003 C6H4S+ 1 108.0028 1.56
  109.0106 C6H5S+ 1 109.0106 -0.27
  202.0777 C16H10+ 2 202.0777 0.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0229 3483241.2 39
  56.0495 3275644.8 37
  58.0651 1706801.1 19
  65.0385 87594912 999
  68.9794 23062448 263
  78.0463 4667300 53
  89.0386 2891485.8 32
  90.0464 1502329 17
  91.0543 2266299.5 25
  95.0492 1891302.6 21
  108.003 5627335 64
  109.0106 17924272 204
  202.0777 19877084 226
//
