ACCESSION: MSBNK-Athens_Univ-AU229002
RECORD_TITLE: Desacetyldiltiazem; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2290

CH$NAME: Desacetyldiltiazem
CH$NAME: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₄N₂O₃S
CH$EXACT_MASS: 372.1507636
CH$SMILES: CN(C)CCN1c2ccccc2S[C@H]([C@H](C1=O)O)c3ccc(cc3)OC
CH$IUPAC: InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
CH$LINK: CAS 4592-94-3
CH$LINK: PUBCHEM CID:91638
CH$LINK: INCHIKEY NZHUXMZTSSZXSB-MOPGFXCFSA-N
CH$LINK: CHEMSPIDER 82743
CH$LINK: COMPTOX DTXSID00881093

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.257 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 373.158
MS$FOCUSED_ION: PRECURSOR_M/Z 373.158
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-00b9-0907000000-2900acbf8adac1350dae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0359 C8H8NS+ 3 150.0372 -8.48
  176.0805 C11H12O2+ 1 176.0832 -15.48
  178.0312 C9H8NOS+ 2 178.0321 -4.94
  179.034 C8[13]CH8NOS+ 1 179.036 -11
  180.027 C9H8NO[34]S+ 1 180.0285 -8.13
  197.1094 C10H17N2S+ 4 197.1107 -6.71
  223.0891 C11H15N2OS+ 2 223.09 -3.76
  224.0922 C10[13]CH15N2OS+ 1 224.0939 -7.25
  328.0997 C18H18NO3S+ 1 328.1002 -1.46
  329.1024 C17[13]CH18NO3S+ 1 329.1041 -5.19
  372.1578 C20H24N2O3S+ 1 372.1502 20.48
  373.1579 C20H25N2O3S+ 1 373.158 -0.41
  374.1604 C19[13]CH25N2O3S+ 1 374.1619 -4.15
  375.1575 C18[13]C2H25N2O3S+ 1 375.1653 -20.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  150.0359 43232 16
  176.0805 24288 9
  178.0312 2679008 999
  179.034 274792 102
  180.027 77920 29
  197.1094 17808 6
  223.0891 194332 72
  224.0922 23776 8
  328.0997 194520 72
  329.1024 38380 14
  372.1578 85768 31
  373.1579 1766416 658
  374.1604 345424 128
  375.1575 66736 24
//