ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
