ACCESSION: MSBNK-Athens_Univ-AU274704
RECORD_TITLE: Ziprasidone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.224 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$FOCUSED_ION: BASE_PEAK 413.1194
MS$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$SPLASH: splash10-0006-0900000000-5646d803d298587c4ab7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0642 C9H8N+ 2 130.0651 -7.13
  131.0718 C9H9N+ 2 131.073 -8.52
  151.0312 C9H8Cl+ 4 151.0309 2.07
  158.0587 C8H6N4+ 4 158.0587 0.32
  159.0667 C8H7N4+ 4 159.0665 1.34
  160.0693 C7[13]CH7N4+ 1 160.0704 -6.9
  166.0407 C9H9ClN+ 5 166.0418 -6.82
  167.0441 C8[13]CH9ClN+ 1 167.0457 -9.52
  168.0378 C9H9[37]ClN+ 1 168.0394 -9.7
  177.0467 C11H10Cl+ 4 177.0466 0.81
  178.0502 C10[13]CH10Cl+ 1 178.0505 -1.66
  191.1166 C11H15N2O+ 4 191.1179 -6.52
  192.1203 C10[13]CH15N2O+ 1 192.1218 -7.52
  194.036 C8H7ClN4+ 6 194.0354 2.97
  195.0389 C7[13]CH7ClN4+ 1 195.0393 -2.1
  196.0329 C8H7[37]ClN4+ 1 196.033 -0.31
  197.0361 C8H8ClN3O+ 3 197.035 5.23
  203.0626 C13H12Cl+ 4 203.0622 1.93
  205.0784 C13H14Cl+ 4 205.0779 2.73
  217.066 C13H12ClN+ 6 217.0653 3.33
  220.0895 C13H15ClN+ 6 220.0888 3.29
  232.0911 C14H16OS+ 6 232.0916 -2.28
  237.0784 C12H14ClN2O+ 5 237.0789 -2.21
  413.1184 C21H22ClN4OS+ 1 413.1197 -3.19
  414.1207 C20[13]CH22ClN4OS+ 1 414.1236 -7.14
  415.1162 C21H22[37]ClN4OS+ 1 415.1173 -2.82
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  130.0642 9812 26
  131.0718 7872 21
  151.0312 2088 5
  158.0587 8204 22
  159.0667 55480 150
  160.0693 4740 12
  166.0407 42088 114
  167.0441 4280 11
  168.0378 8588 23
  177.0467 51164 139
  178.0502 5068 13
  191.1166 20412 55
  192.1203 3588 9
  194.036 367236 999
  195.0389 33584 91
  196.0329 79928 217
  197.0361 5696 15
  203.0626 3300 8
  205.0784 3272 8
  217.066 2200 5
  220.0895 9356 25
  232.0911 1952 5
  237.0784 2160 5
  413.1184 6748 18
  414.1207 1876 5
  415.1162 2392 6
//