ACCESSION: MSBNK-Athens_Univ-AU229003
RECORD_TITLE: Desacetyldiltiazem; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.249 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$FOCUSED_ION: BASE_PEAK 373.1583
MS$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$SPLASH: splash10-004i-0900000000-0422cc7de94d6ed46dcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0495 C9H8O2+ 1 148.0519 -16.41
  150.0362 C5H10O3S+ 3 150.0345 11.03
  151.0389 C4[13]CH10O3S+ 1 151.0384 3.44
  176.0808 C11H12O2+ 1 176.0832 -13.35
  178.032 C9H8NOS+ 2 178.0321 -0.77
  179.0344 C12H5NO+ 1 179.0366 -12.37
  180.0274 C9H8NO[34]S+ 1 180.0285 -5.93
  197.1095 C10H17N2S+ 4 197.1107 -5.91
  223.0895 C11H15N2OS+ 2 223.09 -2.28
  328.1004 C18H18NO3S+ 1 328.1002 0.76
  329.1028 C17[13]CH18NO3S+ 1 329.1041 -3.86
  372.1586 C20H24N2O3S+ 1 372.1502 22.61
  373.1584 C20H25N2O3S+ 1 373.158 0.83
  374.16 C19[13]CH25N2O3S+ 1 374.1619 -5.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  148.0495 24724 9
  150.0362 401360 159
  151.0389 27976 11
  176.0808 91244 36
  178.032 2512460 999
  179.0344 449672 178
  180.0274 128876 51
  197.1095 13232 5
  223.0895 87988 34
  328.1004 80068 31
  329.1028 15080 5
  372.1586 13968 5
  373.1584 36084 14
  374.16 13112 5
//