ACCESSION: MSBNK-Athens_Univ-AU273001
RECORD_TITLE: Methotrexate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2730

CH$NAME: Methotrexate
CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₂N₈O₅
CH$EXACT_MASS: 454.1713158
CH$SMILES: CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
CH$LINK: CAS 59-05-2
CH$LINK: CHEBI 44185
CH$LINK: KEGG C01937
CH$LINK: PUBCHEM CID:126941
CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER 112728
CH$LINK: COMPTOX DTXSID4020822

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.938 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 407.2204
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0001900000-9a433c510d71be35fbc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  308.1253 C12H16N6O4+ 5 308.1228 8.14
  309.1258 C11[13]CH16N6O4+ 1 309.1267 -2.64
  454.1714 C20H22N8O5+ 1 454.1708 1.36
  455.178 C20H23N8O5+ 1 455.1786 -1.35
  456.1803 C19[13]CH23N8O5+ 1 456.1825 -4.75
  457.1836 C18[13]C2H23N8O5+ 1 457.1859 -4.85
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  308.1253 9316 135
  309.1258 1232 17
  454.1714 356 5
  455.178 68872 999
  456.1803 17100 248
  457.1836 2416 35
//