MassBank Record: SM852903



 Ziprasidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 54841
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //