ACCESSION: MSBNK-UPAO-UPA00020
RECORD_TITLE: TRIMETHOPRIM; ESI-QTOF; MS2; CE 18eV; [M+H]+
DATE: 2016.01.19 (Created 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
//