ACCESSION: MSBNK-CASMI_2016-SM852903
RECORD_TITLE: Ziprasidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8529

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$EXACT_MASS: 412.11246
CH$SMILES: ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.194 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01ox-0900400000-0a17dd0e237f50ba91c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0541 C8H7+ 1 103.0542 -1.36
  109.0105 C6H5S+ 1 109.0106 -1
  130.0651 C9H8N+ 1 130.0651 -0.19
  131.073 C9H9N+ 1 131.073 0.04
  136.0215 C7H6NS+ 1 136.0215 -0.07
  139.0309 C8H8Cl+ 1 139.0309 -0.13
  150.0374 C8H8NS+ 1 150.0372 1.59
  151.0313 C9H8Cl+ 1 151.0309 2.95
  158.0601 C10H8NO+ 2 158.06 0.12
  159.0679 C10H9NO+ 2 159.0679 0.04
  166.0418 C9H9ClN+ 2 166.0418 0.08
  177.0481 C9H9N2S+ 1 177.0481 0.11
  194.0368 C10H9ClNO+ 1 194.0367 0.31
  201.1021 C12H13N2O+ 2 201.1022 -0.86
  203.0639 C11H11N2S+ 1 203.0637 0.8
  205.0795 C11H13N2S+ 1 205.0794 0.46
  217.0671 C11H11N3S+ 1 217.0668 1.07
  220.0904 C11H14N3S+ 1 220.0903 0.3
  232.0903 C12H14N3S+ 1 232.0903 0.03
  237.0789 C12H14ClN2O+ 1 237.0789 -0.12
  411.104 C21H20ClN4OS+ 1 411.1041 -0.22
  413.1199 C21H22ClN4OS+ 1 413.1197 0.39
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103.0541 236738 3
  109.0105 101514.7 1
  130.0651 1262934.2 19
  131.073 1574049.6 24
  136.0215 580372.2 8
  139.0309 309869.5 4
  150.0374 278409.7 4
  151.0313 313326.9 4
  158.0601 1365240.4 20
  159.0679 12369083 189
  166.0418 9942154 152
  177.0481 10394158 159
  194.0368 65251332 999
  201.1021 126967.5 1
  203.0639 451811.4 6
  205.0795 700959.1 10
  217.0671 163217.5 2
  220.0904 2086562.8 31
  232.0903 418099.1 6
  237.0789 772085.2 11
  411.104 278927.4 4
  413.1199 55263604 846
//