MassBank Record: AU151704

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Olanzapine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151704
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.634 min AC$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 313.1504 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$SPLASH: splash10-0bt9-0490000000-8994262c6a309d663713 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0762 C8H9N2+ 2 133.076 1.2 142.065 C10H8N+ 2 142.0651 -0.57 154.0664 C11H8N+ 2 154.0651 8.47 155.0606 C10H7N2+ 2 155.0604 1.75 168.0688 C11H8N2+ 2 168.0682 3.83 169.0768 C11H9N2+ 2 169.076 4.5 170.0804 C10[13]CH9N2+ 1 170.0799 2.57 173.0174 C9H5N2S+ 2 173.0168 3.59 173.0289 C10H7NS+ 2 173.0294 -2.98 179.0621 C9H11N2S+ 2 179.0637 -8.99 180.069 C12H8N2+ 2 180.0682 4.46 181.0734 C11[13]CH8N2+ 1 181.0721 6.94 186.0383 C11H8NS+ 2 186.0372 6.09 187.0428 C14H5N+ 2 187.0417 6.19 195.0803 C12H9N3+ 2 195.0791 6.05 196.0882 C12H10N3+ 2 196.0869 6.59 198.0258 C11H6N2S+ 2 198.0246 5.85 199.029 C10[13]CH6N2S+ 1 199.0285 2.35 200.0211 C11H6N2[34]S+ 1 200.021 0.82 200.0527 C12H10NS+ 2 200.0528 -0.93 201.0493 C11H9N2S+ 2 201.0481 5.95 208.0873 C13H10N3+ 2 208.0869 1.69 209.0954 C13H11N3+ 2 209.0947 3.1 211.0334 C12H7N2S+ 2 211.0324 4.69 212.0418 C12H8N2S+ 2 212.0403 7.05 213.0495 C12H9N2S+ 2 213.0481 6.66 214.0541 C11[13]CH9N2S+ 1 214.052 9.62 215.0466 C12H9N2[34]S+ 1 215.0444 10.28 215.0633 C12H11N2S+ 2 215.0637 -2.13 220.0881 C14H10N3+ 2 220.0869 5.32 221.0948 C14H11N3+ 2 221.0947 0.27 222.1042 C14H12N3+ 2 222.1026 7.24 223.1125 C11H17N3S+ 2 223.1138 -5.52 224.1184 C14H14N3+ 2 224.1182 0.62 225.0509 C13H9N2S+ 1 225.0481 12.41 226.0424 C12H8N3S+ 2 226.0433 -4.08 226.0563 C13H10N2S+ 2 226.0559 1.68 227.065 C13H11N2S+ 2 227.0637 5.43 228.0604 C12H10N3S+ 2 228.059 6.33 229.0691 C12H11N3S+ 2 229.0668 9.75 230.0757 C12H12N3S+ 2 230.0746 4.5 239.0642 C14H11N2S+ 2 239.0637 1.78 240.0626 C13H10N3S+ 2 240.059 14.98 241.0679 C13H11N3S+ 2 241.0668 4.63 242.0751 C13H12N3S+ 2 242.0746 1.82 248.1207 C13H18N3S+ 2 248.1216 -3.66 250.1368 C13H20N3S+ 2 250.1372 -1.6 253.0702 C14H11N3S+ 1 253.0668 13.54 254.0759 C14H12N3S+ 2 254.0746 5.05 255.0818 C14H13N3S+ 2 255.0825 -2.56 256.0924 C14H14N3S+ 2 256.0903 8.16 257.0944 C13[13]CH14N3S+ 1 257.0942 0.86 258.0879 C14H14N3[34]S+ 1 258.0866 4.75 270.1082 C15H16N3S+ 1 270.1059 8.52 282.1082 C16H16N3S+ 1 282.1059 8.17 283.1115 C15[13]CH16N3S+ 1 283.1098 5.85 284.1052 C15H16N4S+ 1 284.109 -13.35 313.1525 C17H21N4S+ 1 313.1481 13.97 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 133.0762 408 9 142.065 484 11 154.0664 324 7 155.0606 728 16 168.0688 488 11 169.0768 8964 208 170.0804 1376 31 173.0174 888 20 173.0289 564 13 179.0621 1812 42 180.069 8668 201 181.0734 1108 25 186.0383 4400 102 187.0428 884 20 195.0803 1304 30 196.0882 916 21 198.0258 22564 524 199.029 2380 55 200.0211 1084 25 200.0527 612 14 201.0493 456 10 208.0873 636 14 209.0954 308 7 211.0334 692 16 212.0418 4732 109 213.0495 22184 515 214.0541 4476 104 215.0466 904 21 215.0633 1308 30 220.0881 308 7 221.0948 344 7 222.1042 4024 93 223.1125 3076 71 224.1184 1592 37 225.0509 512 11 226.0424 372 8 226.0563 656 15 227.065 2268 52 228.0604 1240 28 229.0691 576 13 230.0757 504 11 239.0642 1440 33 240.0626 1264 29 241.0679 1948 45 242.0751 1208 28 248.1207 556 12 250.1368 504 11 253.0702 312 7 254.0759 732 17 255.0818 768 17 256.0924 42976 999 257.0944 7852 182 258.0879 1968 45 270.1082 352 8 282.1082 8388 194 283.1115 1636 38 284.1052 436 10 313.1525 604 14 //