ACCESSION: MSBNK-Athens_Univ-AU273101
RECORD_TITLE: 7-Hydroxymethotrexat; 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 2731

CH$NAME: 7-Hydroxymethotrexat
CH$NAME: CID 100833
CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₂N₈O₆
CH$EXACT_MASS: 470.1662304
CH$SMILES: CN(CC1=NC2=C(N=C(N)N=C2N)N=C1O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1
CH$LINK: CAS 5939-37-7
CH$LINK: INCHIKEY HODZDDDNGRLGSI-NSHDSACASA-N
CH$LINK: CHEMSPIDER 4588516
CH$LINK: COMPTOX DTXSID70891503
CH$LINK: PUBCHEM CID:5484402

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 4.690 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$FOCUSED_ION: BASE_PEAK 336.1819
MS$FOCUSED_ION: PRECURSOR_M/Z 471.1735
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$SPLASH: splash10-00dl-0709200000-43919468b0a4943fa904
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0668 C6H11N2O5+ 6 191.0662 2.66
  192.0687 C5[13]CH11N2O5+ 1 192.0702 -7.62
  298.1405 C14H16N7O+ 9 298.1411 -2.1
  324.1195 C14H18N3O6+ 7 324.119 1.51
  325.1234 C13[13]CH18N3O6+ 1 325.1229 1.4
  471.1714 C20H23N8O6+ 1 471.1735 -4.45
  472.1764 C19[13]CH23N8O6+ 1 472.1774 -2.11
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  191.0668 11804 910
  192.0687 1076 82
  298.1405 1388 107
  324.1195 12956 999
  325.1234 2092 161
  471.1714 3624 279
  472.1764 1236 95
//