MassBank Record: AU151710

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Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151710
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1517

CH$NAME: Olanzapine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H20N4S CH$EXACT_MASS: 312.1408676 CH$SMILES: Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: CHEBI 7735 CH$LINK: KEGG C07322 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10442212 CH$LINK: COMPTOX DTXSID9023388 CH$LINK: PUBCHEM CID:135398745
AC$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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.1483 MS$FOCUSED_ION: PRECURSOR_M/Z 313.1481 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4i-0390000000-415226ab72616577e484 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0754 C8H9N2+ 1 133.076 -4.36 142.0647 C10H8N+ 1 142.0651 -3.19 155.06 C10H7N2+ 2 155.0604 -2.33 167.0595 C11H7N2+ 1 167.0604 -5.1 168.0669 C11H8N2+ 1 168.0682 -7.94 169.0755 C11H9N2+ 2 169.076 -3 170.0789 C10[13]CH9N2+ 1 170.0799 -5.83 173.0159 C9H5N2S+ 2 173.0168 -5.33 179.06 C12H7N2+ 2 179.0604 -2.06 180.0676 C12H8N2+ 2 180.0682 -3.38 181.072 C11[13]CH8N2+ 1 181.0721 -0.78 182.0812 C12H10N2+ 1 182.0838 -14.35 186.0366 C11H8NS+ 2 186.0372 -3.14 187.0414 C10[13]CH8NS+ 1 187.0411 1.58 195.0783 C12H9N3+ 2 195.0791 -4.23 196.0859 C12H10N3+ 2 196.0869 -5.35 198.0244 C11H6N2S+ 2 198.0246 -1.23 199.0271 C10[13]CH6N2S+ 1 199.0285 -7.07 200.0197 C11H6N2[34]S+ 1 200.021 -6.49 200.0518 C12H10NS+ 2 200.0528 -5.41 201.0474 C11H9N2S+ 2 201.0481 -3.43 208.0862 C13H10N3+ 2 208.0869 -3.32 211.0321 C12H7N2S+ 2 211.0324 -1.46 212.0398 C12H8N2S+ 2 212.0403 -2.44 213.0478 C12H9N2S+ 2 213.0481 -1.47 214.0512 C11[13]CH9N2S+ 1 214.052 -3.86 215.0435 C12H9N2[34]S+ 1 215.0444 -4.27 215.0623 C12H11N2S+ 2 215.0637 -6.66 222.102 C14H12N3+ 2 222.1026 -2.56 223.1091 C14H13N3+ 2 223.1104 -5.84 224.1165 C14H14N3+ 2 224.1182 -7.57 225.0469 C13H9N2S+ 2 225.0481 -5.42 226.0545 C13H10N2S+ 2 226.0559 -6.24 227.0627 C13H11N2S+ 2 227.0637 -4.67 228.0597 C12H10N3S+ 2 228.059 2.95 229.0644 C15H7N3+ 2 229.0634 4 229.0764 C16H9N2+ 2 229.076 1.78 230.0745 C12H12N3S+ 2 230.0746 -0.84 239.0625 C14H11N2S+ 2 239.0637 -5.42 240.0605 C13H10N3S+ 2 240.059 6.44 241.0663 C13H11N3S+ 2 241.0668 -2.15 242.0733 C13H12N3S+ 2 242.0746 -5.43 248.1171 C16H14N3+ 2 248.1182 -4.42 253.066 C14H11N3S+ 2 253.0668 -3.18 254.0736 C14H12N3S+ 2 254.0746 -4.2 255.081 C14H13N3S+ 2 255.0825 -5.78 256.0902 C14H14N3S+ 2 256.0903 -0.39 257.0929 C13[13]CH14N3S+ 1 257.0942 -5.09 258.0867 C14H14N3[34]S+ 1 258.0866 0.14 282.1055 C16H16N3S+ 1 282.1059 -1.55 283.1086 C15[13]CH16N3S+ 1 283.1098 -4.55 284.1028 C16H16N3[34]S+ 1 284.1023 1.94 313.1476 C17H21N4S+ 1 313.1481 -1.68 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 133.0754 5408 5 142.0647 5528 5 155.06 6264 6 167.0595 4864 5 168.0669 4768 5 169.0755 167276 177 170.0789 15896 16 173.0159 12340 13 179.06 31108 33 180.0676 115476 122 181.072 15868 16 182.0812 5100 5 186.0366 63512 67 187.0414 9328 9 195.0783 27660 29 196.0859 7288 7 198.0244 390136 414 199.0271 35648 37 200.0197 11416 12 200.0518 5992 6 201.0474 5848 6 208.0862 5960 6 211.0321 7832 8 212.0398 77928 82 213.0478 463012 492 214.0512 51808 55 215.0435 12580 13 215.0623 16252 17 222.102 53072 56 223.1091 42736 45 224.1165 22844 24 225.0469 6584 7 226.0545 9032 9 227.0627 27460 29 228.0597 16300 17 229.0644 6128 6 229.0764 5796 6 230.0745 6876 7 239.0625 21004 22 240.0605 10828 11 241.0663 23192 24 242.0733 10332 10 248.1171 5452 5 253.066 6392 6 254.0736 11804 12 255.081 8628 9 256.0902 939616 999 257.0929 121544 129 258.0867 26368 28 282.1055 147316 156 283.1086 21748 23 284.1028 6440 6 313.1476 4840 5 //