ACCESSION: MSBNK-Athens_Univ-AU274703
RECORD_TITLE: Ziprasidone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.181 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$FOCUSED_ION: BASE_PEAK 413.1192
MS$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$SPLASH: splash10-0006-0900200000-d7970d15a04b454535d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.065 C9H8N+ 1 130.0651 -1.18
  131.0715 C9H9N+ 2 131.073 -11.22
  159.0665 C8H7N4+ 4 159.0665 -0.21
  166.0408 C9H9ClN+ 5 166.0418 -6.28
  168.0376 C9H9[37]ClN+ 1 168.0394 -10.96
  177.0468 C12H5N2+ 4 177.0447 11.54
  178.0494 C11[13]CH5N2+ 1 178.0486 4.18
  191.1169 C11H15N2O+ 4 191.1179 -5.02
  192.1222 C10[13]CH15N2O+ 1 192.1218 1.91
  194.0358 C8H7ClN4+ 6 194.0354 2.41
  195.0389 C7[13]CH7ClN4+ 1 195.0393 -1.71
  196.0329 C8H7[37]ClN4+ 1 196.033 -0.23
  197.0359 C8H8ClN3O+ 3 197.035 4.22
  203.0627 C13H12Cl+ 4 203.0622 2.26
  205.0789 C11H13N2S+ 4 205.0794 -2.52
  220.0893 C16H12O+ 6 220.0883 4.86
  221.0922 C15[13]CH12O+ 1 221.0922 0.03
  232.0893 C14H15ClN+ 6 232.0888 2.24
  237.0779 C12H14ClN2O+ 5 237.0789 -4.29
  238.0801 C11[13]CH14ClN2O+ 1 238.0828 -11.36
  239.0761 C12H14[37]ClN2O+ 1 239.0765 -1.64
  411.1048 C21H20ClN4OS+ 1 411.1041 1.69
  413.1198 C21H22ClN4OS+ 1 413.1197 0.09
  414.1218 C20[13]CH22ClN4OS+ 1 414.1236 -4.42
  415.117 C21H22[37]ClN4OS+ 1 415.1173 -0.74
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  130.065 1940 6
  131.0715 2376 7
  159.0665 11312 37
  166.0408 9324 31
  168.0376 2300 7
  177.0468 45516 152
  178.0494 5208 17
  191.1169 17020 56
  192.1222 2008 6
  194.0358 298772 999
  195.0389 31320 104
  196.0329 69444 232
  197.0359 5084 16
  203.0627 2080 6
  205.0789 3788 12
  220.0893 12980 43
  221.0922 1604 5
  232.0893 2944 9
  237.0779 6884 23
  238.0801 1496 5
  239.0761 1620 5
  411.1048 2220 7
  413.1198 95144 318
  414.1218 26488 88
  415.117 34548 115
//