MassBank Record: EQ335307



 Risperidone; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ335307
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3353

CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H27FN4O2 CH$EXACT_MASS: 410.21180 CH$SMILES: CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 CH$LINK: CAS 106266-06-2 CH$LINK: CHEBI 8871 CH$LINK: PUBCHEM 5073 CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4895
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 411.2187 MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 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 1.9.6
PK$SPLASH: splash10-066r-9200000000-466435c830554a2d51ea PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.0229 C4H3+ 1 51.0229 -0.91 52.0182 C3H2N+ 1 52.0182 0.66 53.0022 C3HO+ 1 53.0022 0.36 53.0386 C4H5+ 1 53.0386 0.44 53.9975 C2NO+ 1 53.9974 0.55 54.0339 C3H4N+ 1 54.0338 0.45 55.0542 C4H7+ 1 55.0542 0.24 56.0129 C2H2NO+ 1 56.0131 -3.39 56.0494 C3H6N+ 1 56.0495 -0.81 58.0652 C3H8N+ 1 58.0651 1.28 63.0229 C5H3+ 2 63.0229 -0.58 64.0308 C5H4+ 2 64.0308 0.91 65.0386 FH4N3+ 2 65.0384 3.12 66.0338 C4H4N+ 1 66.0338 -0.24 66.0464 C5H6+ 2 66.0464 -0.02 67.0178 C4H3O+ 1 67.0178 -0.02 67.0417 C4H5N+ 1 67.0417 0.29 67.0542 C5H7+ 2 67.0542 0.05 68.0495 C4H6N+ 1 68.0495 -0.08 69.0335 C4H5O+ 1 69.0335 -0.31 70.0287 C3H4NO+ 1 70.0287 -1.14 70.0651 C4H8N+ 1 70.0651 -0.37 77.0385 CH4FN3+ 2 77.0384 1.08 78.0338 C5H4N+ 2 78.0338 0.06 78.0463 C6H6+ 2 78.0464 -0.79 79.0416 C5H5N+ 2 79.0417 -0.89 79.0542 C6H7+ 2 79.0542 -0.46 80.0494 C5H6N+ 2 80.0495 -0.32 81.0335 C5H5O+ 2 81.0335 -0.14 81.0447 C4H5N2+ 1 81.0447 -0.92 81.0573 C5H7N+ 2 81.0573 -0.13 82.0651 C5H8N+ 2 82.0651 -0.19 83.0729 C5H9N+ 2 83.073 -0.73 91.0417 C6H5N+ 2 91.0417 0.32 91.0542 C7H7+ 2 91.0542 0.26 92.0495 C6H6N+ 2 92.0495 0.05 93.0334 C6H5O+ 2 93.0335 -0.66 93.0573 C6H7N+ 2 93.0573 -0.33 94.0288 C5H4NO+ 2 94.0287 0.32 94.0652 C6H8N+ 2 94.0651 0.26 95.049 C6H7O+ 2 95.0491 -0.96 95.0604 C5H7N2+ 1 95.0604 0.48 95.073 C6H9N+ 2 95.073 0.31 96.0444 C5H6NO+ 2 96.0444 -0.31 96.0809 C6H10N+ 2 96.0808 0.98 97.0397 C4H5N2O+ 1 97.0396 0.32 97.0761 C5H9N2+ 1 97.076 0.36 98.0964 C6H12N+ 2 98.0964 0.14 99.0917 C5H11N2+ 1 99.0917 0.15 100.0757 C5H10NO+ 2 100.0757 0.2 103.0542 C8H7+ 2 103.0542 -0.16 104.0495 C7H6N+ 2 104.0495 0.43 105.0448 C6H5N2+ 1 105.0447 0.34 106.0526 C6H6N2+ 1 106.0525 0.29 106.0651 C7H8N+ 2 106.0651 -0.05 107.0604 C6H7N2+ 1 107.0604 0.24 107.073 C7H9N+ 2 107.073 0.09 108.0443 C6H6NO+ 2 108.0444 -0.37 108.0808 C7H10N+ 2 108.0808 0.32 109.0522 C6H7NO+ 2 109.0522 0.04 109.076 C6H9N2+ 1 109.076 -0.32 110.0601 C6H8NO+ 2 110.06 0.18 115.0542 C9H7+ 2 115.0542 0.03 118.065 C3H7FN4+ 2 118.0649 0.63 119.0604 C7H7N2+ 1 119.0604 0.13 120.068 C7H8N2+ 1 120.0682 -1.33 120.0807 C8H10N+ 2 120.0808 -0.8 121.076 C7H9N2+ 1 121.076 0.21 122.0598 C2H7FN4O+ 2 122.0598 -0.09 122.0839 C7H10N2+ 1 122.0838 0.49 122.0967 C8H12N+ 2 122.0964 2.57 123.0679 C7H9NO+ 2 123.0679 -0.12 123.0917 C7H11N2+ 1 123.0917 0.04 124.0757 C7H10NO+ 2 124.0757 0.08 125.071 C6H9N2O+ 1 125.0709 0.33 130.0651 C9H8N+ 2 130.0651 0.11 131.0604 C8H7N2+ 1 131.0604 0.19 131.0729 C9H9N+ 2 131.073 -0.23 132.0681 C8H8N2+ 1 132.0682 -0.53 132.0808 C9H10N+ 2 132.0808 0.18 133.0448 C9H6F+ 1 133.0448 -0.11 133.0762 C8H9N2+ 1 133.076 1.39 134.0601 C8H8NO+ 2 134.06 0.15 135.0553 C7H7N2O+ 1 135.0553 -0.14 135.0915 C8H11N2+ 1 135.0917 -1.44 147.0917 C9H11N2+ 1 147.0917 -0.03 148.0995 C9H12N2+ 1 148.0995 0 148.1121 C10H14N+ 2 148.1121 -0.11 149.071 C8H9N2O+ 1 149.0709 0.27 150.0788 C8H10N2O+ 1 150.0788 0.24 161.071 C9H9N2O+ 1 161.0709 0.38 162.0475 C10H7FO+ 1 162.0475 -0.03 163.0865 C9H11N2O+ 1 163.0866 -0.3 163.1231 C10H15N2+ 1 163.123 0.58 167.0816 C8H11N2O2+ 1 167.0815 0.34 175.0864 C10H11N2O+ 1 175.0866 -0.91 176.0946 C10H12N2O+ 1 176.0944 0.94 189.102 C11H13N2O+ 1 189.1022 -1.27 191.1179 C11H15N2O+ 1 191.1179 -0.1 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 50.0151 165516 2 51.0229 96671.6 1 52.0182 104857.4 1 53.0022 3508174.8 51 53.0386 3297976.8 48 53.9975 1076707 15 54.0339 5005870.5 73 55.0542 68442712 999 56.0129 70413.7 1 56.0494 490003.2 7 58.0652 95267.1 1 63.0229 136492.7 1 64.0308 163802.6 2 65.0386 17760064 259 66.0338 344471.8 5 66.0464 1544223.4 22 67.0178 5802528.5 84 67.0417 10094681 147 67.0542 10585633 154 68.0495 47378904 691 69.0335 46823532 683 70.0287 136966.4 1 70.0651 174520.6 2 77.0385 172379.8 2 78.0338 673822.6 9 78.0463 281950.3 4 79.0416 142740.9 2 79.0542 2219254.8 32 80.0494 10174724 148 81.0335 512761.2 7 81.0447 331012.1 4 81.0573 1966576 28 82.0651 51627444 753 83.0729 81762 1 91.0417 2491411.5 36 91.0542 518148.6 7 92.0495 1183176.9 17 93.0334 86274.1 1 93.0573 552526.1 8 94.0288 473235.5 6 94.0652 4550379.5 66 95.049 925740.2 13 95.0604 555048.8 8 95.073 1594401 23 96.0444 514132.5 7 96.0809 118480.7 1 97.0397 257973.7 3 97.0761 176344.7 2 98.0964 341276.2 4 99.0917 1205746.5 17 100.0757 111820.2 1 103.0542 169911.3 2 104.0495 961078.8 14 105.0448 1294241.8 18 106.0526 528139.8 7 106.0651 2202748.8 32 107.0604 1961972.5 28 107.073 5347192 78 108.0443 1481056.6 21 108.0808 648683 9 109.0522 95609.1 1 109.076 165487.7 2 110.0601 14050293 205 115.0542 94841.3 1 118.065 335943.6 4 119.0604 856319.8 12 120.068 173304.1 2 120.0807 638240.9 9 121.076 3224900 47 122.0598 298268.5 4 122.0839 1190567.4 17 122.0967 103621 1 123.0679 842086.5 12 123.0917 400009.5 5 124.0757 413632.2 6 125.071 3648261.5 53 130.0651 460743.8 6 131.0604 730810.2 10 131.0729 138421.9 2 132.0681 553962 8 132.0808 1853278.4 27 133.0448 140105.3 2 133.0762 546979.2 7 134.0601 105882.5 1 135.0553 2482031.8 36 135.0915 309554.9 4 147.0917 600184.7 8 148.0995 268633 3 148.1121 524320.6 7 149.071 2468487.2 36 150.0788 8174099.5 119 161.071 1871972.9 27 162.0475 146128.2 2 163.0865 1963584 28 163.1231 1175976 17 167.0816 133442.3 1 175.0864 794978.1 11 176.0946 91029.8 1 189.102 84565.3 1 191.1179 8225827 120 //