ACCESSION: MSBNK-Athens_Univ-AU273104
RECORD_TITLE: 7-Hydroxymethotrexat; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.715 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$FOCUSED_ION: BASE_PEAK 336.1833
MS$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$SPLASH: splash10-0006-0900000000-c28099be66b624bf1507
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.059 C6H6N4+ 4 134.0587 2
  148.0609 C5H10NO4+ 5 148.0604 2.95
  163.0724 C6H7N6+ 6 163.0727 -1.59
  191.0667 C7H7N6O+ 6 191.0676 -4.39
  192.0688 C6[13]CH7N6O+ 1 192.0715 -14.07
  324.1201 C12H16N6O5+ 6 324.1177 7.41
  325.121 C11[13]CH16N6O5+ 1 325.1216 -1.72
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  134.059 1444 57
  148.0609 2424 97
  163.0724 496 19
  191.0667 24920 999
  192.0688 3016 120
  324.1201 3048 122
  325.121 428 17
//