ACCESSION: MSBNK-Athens_Univ-AU229004
RECORD_TITLE: Desacetyldiltiazem; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 373.1584
MS$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$SPLASH: splash10-0fb9-0900000000-455ac23a679f777d3589
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0639 H13N2O3S+ 2 121.0641 -1.77
  136.0206 C7H6NS+ 3 136.0215 -7.08
  148.0494 C9H8O2+ 1 148.0519 -16.69
  150.0361 C5H10O3S+ 3 150.0345 10.5
  151.0391 C4[13]CH10O3S+ 1 151.0384 4.33
  152.0318 C5H10O3[34]S+ 1 152.0309 6.44
  176.0805 C11H12O2+ 1 176.0832 -15.02
  178.0315 C9H8NOS+ 2 178.0321 -3.57
  179.0342 C8[13]CH8NOS+ 1 179.036 -10.05
  180.0273 C9H8NO[34]S+ 1 180.0285 -6.67
  180.0452 C12H6NO+ 2 180.0444 4.74
  328.0998 C18H18NO3S+ 1 328.1002 -1.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  121.0639 17072 6
  136.0206 17060 6
  148.0494 49356 19
  150.0361 1591640 627
  151.0391 103260 40
  152.0318 40772 16
  176.0805 44860 17
  178.0315 2535500 999
  179.0342 299488 117
  180.0273 92188 36
  180.0452 13060 5
  328.0998 21928 8
//