MassBank Record: SM850501



 7-Hydroxymethotrexat; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM850501
RECORD_TITLE: 7-Hydroxymethotrexat; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8505

CH$NAME: 7-Hydroxymethotrexat CH$NAME: 7-Hydroxy Methotrexate CH$NAME: 2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H22N8O6 CH$EXACT_MASS: 470.16623 CH$SMILES: CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O CH$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) CH$LINK: CAS 5939-37-7 CH$LINK: PUBCHEM CID:5385077 CH$LINK: INCHIKEY HODZDDDNGRLGSI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4532295
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.378 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.0319 MS$FOCUSED_ION: PRECURSOR_M/Z 471.1735 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-006x-0903000000-bf096d9770c8bb8e6cfa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.04 C5H4N3+ 1 106.04 0.27 118.0651 C8H8N+ 1 118.0651 -0.47 121.0508 C5H5N4+ 1 121.0509 -0.63 122.0462 C4H4N5+ 1 122.0461 0.6 134.06 C8H8NO+ 1 134.06 -0.05 146.06 C9H8NO+ 1 146.06 -0.44 148.0617 C6H6N5+ 1 148.0618 -0.33 149.0459 C6H5N4O+ 1 149.0458 0.77 158.06 C10H8NO+ 1 158.06 -0.36 163.0726 C6H7N6+ 1 163.0727 -0.49 165.052 C5H5N6O+ 1 165.0519 0.36 174.041 C7H4N5O+ 1 174.041 -0.46 186.0553 C11H8NO2+ 1 186.055 1.66 191.0676 C7H7N6O+ 1 191.0676 -0.1 210.0778 C11H8N5+ 2 210.0774 1.84 254.1036 C13H12N5O+ 1 254.1036 -0.09 265.0832 C13H9N6O+ 2 265.0832 -0.26 268.1303 C13H14N7+ 3 268.1305 -0.95 279.099 C14H11N6O+ 2 279.0989 0.57 280.0941 C13H10N7O+ 4 280.0941 0 281.1021 C14H17O6+ 3 281.102 0.38 282.0984 C14H12N5O2+ 3 282.0986 -0.71 293.0776 C14H9N6O2+ 2 293.0781 -1.99 296.1257 C15H20O6+ 3 296.1254 0.98 298.1413 C15H22O6+ 3 298.1411 0.7 324.1205 C15H14N7O2+ 3 324.1203 0.38 471.1746 C20H23N8O6+ 1 471.1735 2.37 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 106.04 126139.9 12 118.0651 28713.1 2 121.0508 129532.7 12 122.0462 10910.2 1 134.06 599815.7 57 146.06 14797.3 1 148.0617 1839042.9 176 149.0459 45794.2 4 158.06 14150.7 1 163.0726 168617 16 165.052 13585.2 1 174.041 13227.8 1 186.0553 14259 1 191.0676 10404274 999 210.0778 11672.4 1 254.1036 12694.2 1 265.0832 54523.4 5 268.1303 16437.3 1 279.099 16306.1 1 280.0941 210112.6 20 281.1021 71521.1 6 282.0984 15074.4 1 293.0776 10975.5 1 296.1257 59391.3 5 298.1413 159704.8 15 324.1205 5532983.5 531 471.1746 12853.7 1 //