MassBank Record: UPA00020



 TRIMETHOPRIM; ESI-QTOF; MS2; CE 18eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00020
RECORD_TITLE: TRIMETHOPRIM; ESI-QTOF; MS2; CE 18eV; [M+H]+
DATE: 2016.01.19 (2015.08.12)
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 10 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: TRIMETHOPRIM CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C14H18N4O3 CH$EXACT_MASS: 290.13789 CH$SMILES: COc(c1)c(OC)c(OC)cc(Cc(c2)c(N)nc(N)n2)1 CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: CHEBI 45924 CH$LINK: CHEMSPIDER 5376 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023712 CH$LINK: PUBCHEM CID:5578
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$MASS_SPECTROMETRY: COLLISION_ENERGY 18eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 291.14515 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-01si-0190000000-7373c37ffc64c136e1aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.0594 C4H6N4+ 1 110.0592 -1.40 123.0672 C5H7N4+ 1 123.0671 -1.05 181.0863 C10H13O3+ 1 181.0865 0.93 187.0981 C10H11N4+ 1 187.0984 1.45 201.1137 C11H13N4+ 1 201.1140 1.60 202.1208 C11H14N4+ 1 202.1218 5.18 229.1087 C12H13N4O+ 1 229.1089 1.03 230.1165 C12H14N4O+ 1 230.1168 1.13 231.1193 C11H14N4O(13C)+ 1 231.1201 3.53 232.0957 C11H12N4O2+ 1 232.0960 1.40 233.1033 C11H13N4O2+ 1 233.1039 2.36 245.1036 C12H13N4O2+ 1 245.1039 1.02 246.1103 C12H14N4O2+ 1 246.1117 5.59 247.1188 C12H15N4O2+ 1 247.1195 2.84 257.1035 C13H13N4O2+ 1 257.1039 1.36 261.0985 C12H13N4O3+ 1 261.0988 1.02 262.1014 C11H13N4O3(13C)+ 1 262.1021 2.75 275.1141 C13H15N4O3+ 1 275.1144 1.15 276.1179 C12H15N4O3(13C)+ 1 276.1178 -0.47 291.1452 C14H19N4O3+ 1 291.1457 1.77 292.1481 C13H19N4O3(13C)+ 1 292.1491 3.32 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 81.045400 38380.000000 12 109.051700 11420.000000 4 110.059400 288500.000000 90 111.066700 73970.000000 23 120.057500 13790.000000 4 123.044900 19540.000000 6 123.067200 1033000.000000 321 124.072200 86840.000000 27 135.067100 10820.000000 3 137.060200 20550.000000 6 148.052500 14350.000000 4 149.071700 12510.000000 4 151.039700 42490.000000 13 161.082800 23420.000000 7 162.090100 10260.000000 3 165.055100 10100.000000 3 174.066500 61430.000000 19 181.086300 112000.000000 35 182.089700 12460.000000 4 186.055400 10870.000000 3 187.098100 136900.000000 43 188.100300 20040.000000 6 191.092800 31050.000000 10 198.066300 12170.000000 4 199.098200 17260.000000 5 200.105700 45980.000000 14 201.078600 69340.000000 22 201.113700 309400.000000 96 202.083400 12140.000000 4 202.120800 188100.000000 59 203.124100 20590.000000 6 213.087800 13190.000000 4 213.113600 22660.000000 7 215.093000 69080.000000 21 216.077400 13190.000000 4 216.099900 41650.000000 13 217.108300 49900.000000 16 218.107800 10870.000000 3 219.077100 25600.000000 8 228.077200 12400.000000 4 228.100600 14810.000000 5 229.108700 643000.000000 200 230.116500 3211000.000000 999 231.088000 21170.000000 7 231.119300 416100.000000 129 232.095700 124500.000000 39 232.121900 21280.000000 7 233.103300 319300.000000 99 234.106300 39440.000000 12 243.088000 18390.000000 6 244.071800 42050.000000 13 245.103600 381800.000000 119 246.110300 220000.000000 68 247.118800 309400.000000 96 248.121900 41540.000000 13 257.103500 1012000.000000 315 258.108900 291100.000000 91 259.083000 85270.000000 27 259.117000 74500.000000 23 260.086800 13570.000000 4 260.125200 26720.000000 8 261.098500 2920000.000000 908 262.101400 388600.000000 121 263.103500 25870.000000 8 274.216500 44270.000000 14 275.114100 1805000.000000 562 276.117900 337000.000000 105 277.121200 28100.000000 9 291.145200 905400.000000 282 292.148100 149800.000000 47 292.227200 25780.000000 8 293.150800 12770.000000 4 //

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