ACCESSION: MSBNK-Eawag-EQ01080608
RECORD_TITLE: Desacetyl-Diltiazem; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-066r-9510000000-9182eb78a25753d904b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.09
  58.0651 C3H8N+ 1 58.0651 0.33
  65.0385 C5H5+ 1 65.0386 -0.61
  68.9793 C3HS+ 1 68.9793 -0.4
  70.0652 C4H8N+ 1 70.0651 0.57
  72.0808 C4H10N+ 1 72.0808 0.84
  78.0465 C6H6+ 1 78.0464 1.66
  82.9949 C4H3S+ 1 82.995 -1.17
  89.0387 C7H5+ 1 89.0386 1.66
  95.0493 C6H7O+ 1 95.0491 1.92
  105.0446 C6H5N2+ 1 105.0447 -0.87
  108.003 C6H4S+ 1 108.0028 1.84
  109.0106 C6H5S+ 1 109.0106 -0.34
  117.0575 C8H7N+ 2 117.0573 2.09
  202.0775 C16H10+ 2 202.0777 -0.91
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 1974692.2 26
  58.0651 1795302.8 24
  65.0385 73811240 999
  68.9793 11893484 160
  70.0652 1085614 14
  72.0808 2865114 38
  78.0465 2549313.2 34
  82.9949 1295204.4 17
  89.0387 1275043.9 17
  95.0493 1663052 22
  105.0446 946621.1 12
  108.003 4323966 58
  109.0106 56451608 764
  117.0575 2303350.2 31
  202.0775 21435182 290
//
