ACCESSION: MSBNK-Athens_Univ-AU274705
RECORD_TITLE: Ziprasidone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2747
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$EXACT_MASS: 412.1124600
CH$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
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.192 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 413.1194
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-05mo-0900000000-ca5d56e04cdc4ef50427
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.064 C9H8N+ 2 130.0651 -8.33
131.0716 C9H9N+ 2 131.073 -10.66
132.0755 C8[13]CH9N+ 1 132.0769 -10.18
134.0047 C7H4NS+ 2 134.0059 -8.81
136.0205 C7H6NS+ 2 136.0215 -7.99
139.0299 C8H8Cl+ 3 139.0309 -7.31
141.0266 C8H8[37]Cl+ 1 141.0285 -13.35
149.015 C9H6Cl+ 4 149.0153 -1.74
150.0355 C11H4N+ 3 150.0338 10.93
151.0157 C9HN3+ 3 151.0165 -5.19
151.0295 C10H3N2+ 3 151.0291 2.92
158.0585 C8H6N4+ 4 158.0587 -0.99
159.0667 C8H7N4+ 4 159.0665 0.96
160.0204 C9H6NS+ 3 160.0215 -7.09
160.0696 C7[13]CH7N4+ 1 160.0704 -5.45
166.0407 C9H9ClN+ 5 166.0418 -6.61
167.0438 C8[13]CH9ClN+ 1 167.0457 -11.59
168.0375 C9H9[37]ClN+ 1 168.0394 -11.35
169.0415 C9H10ClO+ 6 169.0415 0.43
175.0311 C11H8Cl+ 4 175.0309 1.04
177.0468 C9H9N2S+ 4 177.0481 -7.52
178.0492 C8[13]CH9N2S+ 1 178.052 -15.94
179.044 C9H9N2[34]S+ 1 179.0444 -2.26
191.1166 C11H15N2O+ 4 191.1179 -6.49
192.1208 C10[13]CH15N2O+ 1 192.1218 -4.99
194.0358 C8H7ClN4+ 6 194.0354 2.11
195.0386 C7[13]CH7ClN4+ 1 195.0393 -3.63
196.0329 C8H7[37]ClN4+ 1 196.033 -0.15
197.0353 C8H8ClN3O+ 3 197.035 1.34
203.0621 C13H12Cl+ 4 203.0622 -0.39
205.0781 C13H14Cl+ 4 205.0779 1.09
217.0662 C11H11N3S+ 6 217.0668 -2.9
220.0901 C11H14N3S+ 6 220.0903 -0.73
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
130.064 28876 138
131.0716 26976 129
132.0755 2492 11
134.0047 1216 5
136.0205 2884 13
139.0299 5076 24
141.0266 1524 7
149.015 1408 6
150.0355 2608 12
151.0157 1120 5
151.0295 2520 12
158.0585 16608 79
159.0667 115372 553
160.0204 1124 5
160.0696 12348 59
166.0407 96644 463
167.0438 10564 50
168.0375 26232 125
169.0415 1668 8
175.0311 1212 5
177.0468 38964 187
178.0492 4132 19
179.044 1272 6
191.1166 16564 79
192.1208 2500 12
194.0358 208120 999
195.0386 21164 101
196.0329 52524 252
197.0353 4072 19
203.0621 2604 12
205.0781 1504 7
217.0662 1952 9
220.0901 2836 13
//
