ACCESSION: MSBNK-Univ_Connecticut-CO000275
RECORD_TITLE: Methotrexate; 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$NAME: Methotrexate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₂N₈O₅
CH$EXACT_MASS: 454.17132
CH$SMILES: [H]OC(=O)C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])C(=O)c(c([H])3)c([H])c([H])c(c([H])3)N(C([H])([H])[H])C([H])([H])c(c([H])1)nc(c(N([H])[H])2)c(nc(N([H])[H])n2)n1
CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
CH$LINK: PUBCHEM CID:4112
CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40859034

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$FOCUSED_ION: PRECURSOR_M/Z 455.17926
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-461e0f419e6b1f8df6ed
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  106.042 115.747 12
  106.0642 391.422 39
  121.0501 240.153 24
  133.0508 1830.044 183
  134.0597 3962.143 396
  135.0601 253.725 25
  148.0615 663.713 66
  150.0752 129.521 13
  159.0565 152.517 15
  160.0627 531.615 53
  175.0725 10000 999
  176.08 2021.748 202
  177.0888 366.13 37
//