ACCESSION: MSBNK-UFZ-WANA2166213166PH
RECORD_TITLE: Ziprasidone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 412.112459972
CH$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 122883-93-6
CH$LINK: CHEBI 10119
CH$LINK: KEGG C07568
CH$LINK: PUBCHEM CID:60854
CH$LINK: INCHIKEY MVWVFYHBGMAFLY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 54841
CH$LINK: COMPTOX DTXSID4023753

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.187 min

MS$FOCUSED_ION: BASE_PEAK 413.1211
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8275721.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00kf-0900000000-637bed54c2c361dc91d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0543 C8H7+ 1 103.0542 1.11
  109.0108 C6H5S+ 1 109.0106 1.51
  115.0543 C9H7+ 1 115.0542 1.06
  123.0261 C7H7S+ 1 123.0263 -2.01
  130.0653 C9H8N+ 1 130.0651 1.23
  131.0731 C9H9N+ 1 131.073 0.87
  134.006 C7H4NS+ 1 134.0059 0.86
  136.0217 C7H6NS+ 1 136.0215 1.07
  139.031 C8H8Cl+ 1 139.0309 0.84
  149.0154 C9H6Cl+ 1 149.0153 0.83
  150.0374 C8H8NS+ 1 150.0372 1.11
  151.0184 C8H6ClN+ 2 151.0183 0.43
  158.0603 C7H11ClN2+ 2 158.0605 -1.46
  166.042 C9H9ClN+ 2 166.0418 1.08
  175.0322 C9H7N2S+ 1 175.0324 -1.24
  177.0483 C9H9N2S+ 1 177.0481 1.02
  194.0369 C10H9ClNO+ 1 194.0367 1.13
  203.0638 C11H11N2S+ 1 203.0637 0.25
  205.0796 C11H13N2S+ 1 205.0794 1.24
  220.0903 C11H14N3S+ 1 220.0903 0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  103.0543 12803.4 21
  109.0108 3467.3 5
  115.0543 3515.8 6
  123.0261 1115.7 1
  130.0653 59261.4 101
  131.0731 79945.8 136
  134.006 3489.7 5
  136.0217 13306.6 22
  139.031 19320.8 33
  149.0154 3956.5 6
  150.0374 6859.8 11
  151.0184 1609.7 2
  158.0603 67690.4 115
  166.042 421983.9 722
  175.0322 2209 3
  177.0483 105978 181
  194.0369 583248.9 999
  203.0638 6531.6 11
  205.0796 2918.6 4
  220.0903 4827.2 8
//