ACCESSION: MSBNK-UFZ-WANA2166237762PH
RECORD_TITLE: Ziprasidone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-067l-0900000000-001e5f2c6c1da40612e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0547 C8H7+ 1 103.0542 4.74
  123.0267 C7H7S+ 1 123.0263 3.39
  130.0657 C9H8N+ 1 130.0651 4.51
  131.0735 C9H9N+ 1 131.073 4.25
  136.0222 C7H6NS+ 1 136.0215 4.55
  139.0315 C8H8Cl+ 1 139.0309 4.57
  149.016 C9H6Cl+ 1 149.0153 4.73
  150.0377 C8H8NS+ 1 150.0372 3.65
  152.0172 C4H9ClN2S+ 2 152.0169 1.65
  158.0608 C7H11ClN2+ 2 158.0605 1.53
  159.0685 C7H12ClN2+ 2 159.0684 1.23
  166.0425 C9H9ClN+ 2 166.0418 4.39
  175.0344 C8H12ClS+ 1 175.0343 0.95
  177.0488 C9H9N2S+ 1 177.0481 4.21
  194.0375 C10H9ClNO+ 2 194.0367 4.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  103.0547 19089.8 90
  123.0267 1108.1 5
  130.0657 63694.9 301
  131.0735 78272.8 370
  136.0222 7511 35
  139.0315 20078.1 95
  149.016 4404.2 20
  150.0377 3524.6 16
  152.0172 2089.5 9
  158.0608 29456.6 139
  159.0685 176560.1 836
  166.0425 210888.6 999
  175.0344 1300.8 6
  177.0488 31490.4 149
  194.0375 123418.9 584
//