ACCESSION: MSBNK-Eawag-EQ01080607
RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-3910000000-8bf8bb8ad4f22335a79f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.96
  68.9792 C3HS+ 1 68.9793 -2.73
  70.0651 C4H8N+ 1 70.0651 0.24
  72.0808 C4H10N+ 1 72.0808 -0.01
  91.054 C7H7+ 1 91.0542 -2.01
  108.0028 C6H4S+ 1 108.0028 0.22
  109.0106 C6H5S+ 1 109.0106 -0.48
  111.0263 C6H7S+ 1 111.0263 -0.06
  117.0572 C8H7N+ 1 117.0573 -0.78
  121.0646 C8H9O+ 2 121.0648 -1.41
  136.0216 C7H6NS+ 1 136.0215 0.52
  150.0371 C8H8NS+ 1 150.0372 -0.83
  202.0777 C16H10+ 2 202.0777 -0.16
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0385 44997584 291
  68.9792 5062138.5 32
  70.0651 2622302.8 16
  72.0808 10315498 66
  91.054 3537766.2 22
  108.0028 2368089 15
  109.0106 154219728 999
  111.0263 2628989.8 17
  117.0572 4536403 29
  121.0646 2664218.2 17
  136.0216 1604368.1 10
  150.0371 17671476 114
  202.0777 22139028 143
//
