ACCESSION: MSBNK-UFZ-WANA045003B085PH
RECORD_TITLE: 7-Hydroxymethotrexate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 7-Hydroxymethotrexate
CH$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: 470.166230424
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: PUBCHEM CID:100833
CH$LINK: INCHIKEY HODZDDDNGRLGSI-NSHDSACASA-N
CH$LINK: CHEMSPIDER 4588516
CH$LINK: COMPTOX DTXSID70891503

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.421 min

MS$FOCUSED_ION: BASE_PEAK 261.0333
MS$FOCUSED_ION: PRECURSOR_M/Z 471.1735
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1063304.12
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00di-0209000000-f29342d59e9395c96e8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0685 C9H9N3O2+ 2 191.0689 -2.4
  324.1212 C17H16N4O3+ 2 324.1217 -1.6
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  191.0685 5434.8 225
  324.1212 24092 999
//