MassBank Record: UPA00012



 RIVAROXABAN; ESI-QTOF; MS2; CE 23eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00012
RECORD_TITLE: RIVAROXABAN; ESI-QTOF; MS2; CE 23eV; [M+H]+
DATE: 2016.01.19 (2015.06.18)
AUTHORS: , K. A. Wilkinson, S. N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 30 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: RIVAROXABAN CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C19H18ClN3O5S CH$EXACT_MASS: 435.06557 CH$SMILES: C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl CH$IUPAC: InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 CH$LINK: CAS 366789-02-8 CH$LINK: CHEBI 68579 CH$LINK: CHEMSPIDER 8051086 CH$LINK: INCHIKEY KGFYHTZWPPHNLQ-AWEZNQCLSA-N CH$LINK: PUBCHEM CID:9875401
AC$INSTRUMENT: Xevo G2 XS QTOF, waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 23eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 500 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 600 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 436.07284 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK centroid
PK$SPLASH: splash10-0006-0930000000-9f14c78b1c4f67bbb2a8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.0660 C9H8N+ 1 130.0657 -2.50 144.9523 C5H2ClOS+ 1 144.9515 -5.60 159.0927 C10H11N2+ 1 159.0922 -3.00 161.9789 C5H5ClNOS+ 1 161.9780 -5.33 171.0919 C11H11N2+ 1 171.0922 1.89 172.1005 C11H12N2+ 1 172.1000 -2.62 193.0506 C7H12ClNO3+ 1 193.0506 -0.15 193.0979 C10H13N2O2+ 1 193.0977 -1.02 199.9945 C8H7ClNOS+ 1 199.9937 -4.06 205.0984 C11H13N2O2+ 1 205.0977 -3.40 218.1067 C12H14N2O2+ 1 218.1055 -5.37 219.0779 C11H11N2O3+ 1 219.0770 -4.26 219.1141 C12H15N2O2+ 1 219.1134 -3.41 231.1142 C13H15N2O2+ 1 231.1134 -3.67 237.0877 C11H13N2O4+ 1 237.0875 -0.71 274.1199 C14H16N3O3+ 1 274.1192 -2.68 275.1047 C14H15N2O4+ 1 275.1032 -5.52 293.1144 C14H17N2O5+ 1 293.1137 -2.23 318.1097 C15H16N3O5+ 1 318.1090 -2.21 392.0844 C18H19ClN3O3S+ 1 392.0836 -2.13 436.0752 C19H19ClN3O5S+ 1 436.0734 -4.14 PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 110.0361 184 1 116.9574 1318 8 118.9718 107 1 130.0660 3223 19 130.9726 275 2 131.0726 289 2 132.0827 552 3 134.0847 320 2 138.9557 110 1 144.0808 248 1 144.9203 233 1 144.9523 172500 999 144.9842 242 1 145.0766 115 1 145.9560 149 1 146.0850 306 2 147.0935 124 1 148.0757 121 1 149.0234 416 2 156.9661 157 1 157.0794 206 1 157.9840 352 2 158.0854 109 1 159.0927 646 4 161.9789 657 4 162.0325 182 1 162.5342 106 1 163.0861 118 1 171.0919 1758 10 172.1005 1154 7 173.0718 134 1 173.1084 221 1 174.0926 191 1 177.0785 240 1 178.0751 211 1 184.0447 365 2 184.5457 260 2 185.1083 306 2 187.0889 137 1 187.9948 218 1 188.0907 141 1 191.0818 369 2 192.9937 306 2 193.0506 701 4 193.0979 3272 19 199.9945 2825 16 202.1065 110 1 203.0820 274 2 203.1180 347 2 205.0984 9724 56 206.0588 455 3 206.5600 289 2 213.1025 165 1 215.1067 211 1 216.1139 177 1 217.0988 353 2 218.0057 293 2 218.1067 522 3 219.0779 572 3 219.1141 887 5 229.0992 449 3 231.0750 169 1 231.0897 439 3 231.1142 39530 229 232.1198 178 1 233.0701 142 1 237.0877 7684 45 245.0948 129 1 246.0919 108 1 246.1243 343 2 257.0930 212 1 259.0925 197 1 273.0898 104 1 274.1199 3902 23 275.1047 1532 9 280.0679 111 1 281.1013 154 1 290.1122 137 1 293.1144 893 5 295.1960 270 2 296.2022 109 1 300.1042 119 1 303.1483 193 1 312.1686 101 1 317.1279 414 2 317.1427 156 1 318.1097 7141 41 319.1440 2316 13 321.1599 636 4 323.2250 191 1 324.2293 111 1 341.0689 201 1 347.1743 108 1 375.0643 112 1 377.1868 235 1 385.0957 311 2 386.0941 168 1 387.0958 112 1 390.2320 142 1 392.0844 1065 6 394.0464 123 1 395.1146 119 1 397.0267 225 1 418.0644 125 1 429.1156 104 1 430.1233 113 1 435.2231 233 1 435.7805 257 1 436.0347 105 1 436.0752 6398 37 436.1104 114 1 436.2164 494 3 436.2669 262 2 437.1968 371 2 437.2410 172 1 //

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