ACCESSION: MSBNK-UPAO-UPA00012
RECORD_TITLE: RIVAROXABAN; ESI-QTOF; MS2; CE 23eV; [M+H]+
DATE: 2016.01.19 (Created 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
//