ACCESSION: MSBNK-Univ_Connecticut-CO000315
RECORD_TITLE: Ormetoprim; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Ormetoprim
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₈N₄O₂
CH$EXACT_MASS: 274.14298
CH$SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
CH$IUPAC: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
CH$LINK: PUBCHEM CID:23418
CH$LINK: INCHIKEY KEEYRKYKLYARHO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1046689

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 275.15092
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0089-4910000000-03d7f5f5d9ecd6a79f64
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  54.0336 450.729 45
  68.035 424.908 42
  69.0403 166.31 17
  70.0357 116.67 12
  77.0385 228.702 23
  79.0297 478.482 48
  81.0448 10000 999
  82.0474 177.411 18
  83.045 210.083 21
  91.0537 818.373 82
  93.0672 105.972 11
  95.0504 118.163 12
  96.0566 263.13 26
  103.0532 615.493 61
  105.0674 229.931 23
  106.0388 812.401 81
  107.0493 475.496 48
  109.0615 717.197 72
  110.0574 646.759 65
  111.064 153.118 15
  115.0538 534.692 53
  116.0527 164.939 16
  117.0692 541.367 54
  118.0583 221.5 22
  119.0445 146.9 15
  120.0716 138.574 14
  121.0646 1404.532 140
  122.07 118.426 12
  123.0666 6982.259 698
  124.0754 569.647 57
  127.0472 194.801 19
  128.0557 298.612 30
  130.0619 410.68 41
  131.0571 272.615 27
  132.0649 346.742 35
  135.0532 141.929 14
  140.0446 143.668 14
  142.0664 452.837 45
  143.0549 310.908 31
  144.08 310.557 31
  145.0664 1121.728 112
  146.06 273.669 27
  147.0621 376.954 38
  148.0761 269.102 27
  149.0576 523.801 52
  154.0651 211.488 21
  155.0586 156.736 16
  156.0661 186.369 19
  157.061 268.224 27
  158.0623 365.888 37
  159.0835 201.3 20
  160.0756 412.788 41
  161.0715 201.651 20
  162.0881 116.547 12
  165.06 374.846 37
  169.0642 290.357 29
  170.0642 1210.083 121
  171.0711 637.449 64
  172.0755 545.582 55
  173.081 369.752 37
  174.0864 252.942 25
  176.072 172.036 17
  182.0833 100.018 10
  183.0591 130.494 13
  184.077 754.435 75
  185.0775 621.992 62
  186.0857 382.048 38
  187.0919 653.961 65
  189.1089 358.335 36
  196.088 112.7 11
  197.0623 112.454 11
  198.0721 369.225 37
  199.084 971.368 97
  200.0778 330.757 33
  201.1142 625.154 62
  210.0707 128.245 13
  212.0817 269.102 27
  213.0776 239.066 24
  214.0884 297.031 30
  215.0929 391.006 39
  217.1104 134.586 13
  227.0927 263.13 26
  229.1125 134.709 13
  243.0813 383.278 38
  257.1008 167.434 17
  259.119 396.979 40
//