ACCESSION: MSBNK-Athens_Univ-AU274702
RECORD_TITLE: Ziprasidone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2747

CH$NAME: Ziprasidone
CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁ClN₄OS
CH$EXACT_MASS: 412.1124600
CH$SMILES: ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1
CH$IUPAC: InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
CH$LINK: CAS 146939-27-7
CH$LINK: CHEBI 10119
CH$LINK: KEGG D08687
CH$LINK: PUBCHEM CID:60854
CH$LINK: INCHIKEY MVWVFYHBGMAFLY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 54841
CH$LINK: COMPTOX DTXSID4023753

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 7.232 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$FOCUSED_ION: BASE_PEAK 413.1191
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0100900000-343b523784958860e31f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.0465 C11H10Cl+ 4 177.0466 -0.46
  191.1163 C11H15N2O+ 3 191.1179 -8.32
  194.0355 C8H7ClN4+ 6 194.0354 0.9
  195.0388 C7[13]CH7ClN4+ 1 195.0393 -2.5
  196.0326 C8H7[37]ClN4+ 1 196.033 -2.16
  220.0898 C11H14N3S+ 6 220.0903 -2.32
  413.1196 C21H22ClN4OS+ 1 413.1197 -0.36
  414.1222 C20[13]CH22ClN4OS+ 1 414.1236 -3.5
  415.1167 C21H22[37]ClN4OS+ 1 415.1173 -1.41
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  177.0465 7084 24
  191.1163 3748 13
  194.0355 34108 118
  195.0388 3588 12
  196.0326 10640 37
  220.0898 2292 7
  413.1196 287156 999
  414.1222 65496 227
  415.1167 86232 299
//