ACCESSION: MSBNK-UFZ-WANA216625AF82PH
RECORD_TITLE: Ziprasidone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05o0-0900000000-60d5227572e2b1f7b67b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0547 C8H7+ 1 103.0542 4.22
  109.011 C6H5S+ 1 109.0106 3.4
  115.0547 C9H7+ 1 115.0542 4.37
  130.0657 C9H8N+ 1 130.0651 4.16
  131.0735 C9H9N+ 1 131.073 3.9
  134.0064 C7H4NS+ 1 134.0059 3.48
  136.0219 C7H6NS+ 1 136.0215 2.87
  139.0314 C8H8Cl+ 1 139.0309 3.8
  150.0377 C8H8NS+ 1 150.0372 3.55
  151.0187 C8H6ClN+ 1 151.0183 2.45
  152.0167 C4H9ClN2S+ 2 152.0169 -1.37
  158.0607 C7H11ClN2+ 2 158.0605 0.85
  159.0685 C7H12ClN2+ 2 159.0684 0.84
  166.0425 C9H9ClN+ 1 166.0418 4.21
  175.0342 C8H12ClS+ 1 175.0343 -0.36
  177.0487 C9H9N2S+ 1 177.0481 3.43
  194.0374 C10H9ClNO+ 2 194.0367 3.73
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  103.0547 29475 292
  109.011 3747.1 37
  115.0547 2283.3 22
  130.0657 61758.2 612
  131.0735 75466.8 748
  134.0064 3371.5 33
  136.0219 4414.1 43
  139.0314 15704.9 155
  150.0377 1836.1 18
  151.0187 2869.6 28
  152.0167 1649.4 16
  158.0607 11891.2 117
  159.0685 80105.3 794
  166.0425 100782.7 999
  175.0342 1076 10
  177.0487 9115.5 90
  194.0374 25722.1 254
//