ACCESSION: MSBNK-Athens_Univ-AU274706
RECORD_TITLE: Ziprasidone; LC-ESI-QTOF; MS2; CE: Ramp 23.9-35.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.9-35.8 eV
AC$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 7.218 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$FOCUSED_ION: BASE_PEAK 413.1193
MS$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$SPLASH: splash10-01ox-0900500000-86b50f19f05726a5f281
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0643 C9H8N+ 2 130.0651 -6.15
  131.0715 C9H9N+ 2 131.073 -11.18
  158.0584 C8H6N4+ 4 158.0587 -1.73
  159.0667 C8H7N4+ 4 159.0665 0.83
  160.0708 C7[13]CH7N4+ 1 160.0704 2.12
  166.0406 C9H9ClN+ 5 166.0418 -7.04
  168.0384 C9H9[37]ClN+ 1 168.0394 -5.89
  177.0472 C9H9N2S+ 4 177.0481 -4.78
  178.0497 C8[13]CH9N2S+ 1 178.052 -13.04
  179.0429 C9H9N2[34]S+ 1 179.0444 -8.78
  191.1172 C11H15N2O+ 5 191.1179 -3.76
  192.1202 C10[13]CH15N2O+ 1 192.1218 -8.29
  194.0359 C8H7ClN4+ 6 194.0354 2.8
  195.0389 C7[13]CH7ClN4+ 1 195.0393 -1.9
  196.033 C8H7[37]ClN4+ 1 196.033 0.24
  197.0361 C8H8ClN3O+ 3 197.035 5.38
  203.064 C11H11N2S+ 4 203.0637 1.27
  205.0784 C13H14Cl+ 4 205.0779 2.73
  220.0901 C16H12O+ 6 220.0883 8.29
  221.0915 C15[13]CH12O+ 1 221.0922 -2.81
  232.0904 C12H14N3S+ 6 232.0903 0.65
  237.0779 C12H14ClN2O+ 5 237.0789 -4.47
  239.0756 C12H14[37]ClN2O+ 1 239.0765 -4.03
  411.1038 C21H20ClN4OS+ 1 411.1041 -0.59
  413.1199 C21H22ClN4OS+ 1 413.1197 0.5
  414.1225 C20[13]CH22ClN4OS+ 1 414.1236 -2.66
  415.1176 C21H22[37]ClN4OS+ 1 415.1173 0.53
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  130.0643 1572 8
  131.0715 1376 7
  158.0584 1568 8
  159.0667 11900 63
  160.0708 1396 7
  166.0406 9216 49
  168.0384 2224 11
  177.0472 38692 206
  178.0497 3404 18
  179.0429 1168 6
  191.1172 16932 90
  192.1202 1880 10
  194.0359 187248 999
  195.0389 26416 140
  196.033 61684 329
  197.0361 4424 23
  203.064 1408 7
  205.0784 2556 13
  220.0901 8792 46
  221.0915 1592 8
  232.0904 1876 10
  237.0779 5016 26
  239.0756 1432 7
  411.1038 1360 7
  413.1199 116876 623
  414.1225 35988 192
  415.1176 52108 278
//