ACCESSION: MSBNK-Univ_Connecticut-CO000272
RECORD_TITLE: Methotrexate; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-0009000000-e0e01784fed0157c9563
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.0591 191.901 19
  175.0712 224.882 22
  308.122 10000 999
  455.1776 713.331 71
//