ACCESSION: MSBNK-CASMI_2016-SM850551
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 NEGATIVE
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 7.348 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 469.1589
MS$FOCUSED_ION: PRECURSOR_M/Z 469.159
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$SPLASH: splash10-014l-0722900000-d89277c9a7711e508c79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.045 C7H6NO- 1 120.0455 -4.08
146.0472 C6H4N5- 1 146.0472 -0.44
147.0314 C6H3N4O- 1 147.0312 1.04
149.0476 C8H7NO2- 2 149.0482 -4.14
149.0724 C8H9N2O- 1 149.072 2.37
150.0559 C8H8NO2- 1 150.0561 -0.78
161.0722 C9H9N2O- 1 161.072 0.98
162.0423 C6H4N5O- 1 162.0421 1.18
189.0532 C7H5N6O- 1 189.053 0.63
190.0609 C7H6N6O- 1 190.0609 0.27
191.0683 C7H7N6O- 1 191.0687 -1.85
191.119 C11H15N2O- 1 191.119 0.01
234.1017 C12H14N2O3- 1 234.101 2.95
235.1093 C12H15N2O3- 1 235.1088 1.87
237.0839 C6H13N4O6- 1 237.0841 -0.52
278.0926 C14H10N6O- 2 278.0922 1.58
279.0988 C13H15N2O5- 2 279.0986 0.4
340.1165 C15H14N7O3- 2 340.1164 0.43
425.1694 C19H21N8O4- 1 425.1691 0.76
451.1483 C20H19N8O5- 1 451.1484 -0.28
456.1617 C18H20N10O5- 1 456.1624 -1.47
469.159 C20H21N8O6- 1 469.159 0.04
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
120.045 5867.8 30
146.0472 14992.5 78
147.0314 17819.1 93
149.0476 3661.1 19
149.0724 5037.2 26
150.0559 21065.4 110
161.0722 13155.1 68
162.0423 7473.2 39
189.0532 44026.5 230
190.0609 44587.8 233
191.0683 3235.6 16
191.119 5552.6 29
234.1017 10506.9 55
235.1093 16770.6 87
237.0839 3342.3 17
278.0926 3472.7 18
279.0988 21487.6 112
340.1165 62113.1 325
425.1694 17423.2 91
451.1483 5599.5 29
456.1617 3915 20
469.159 190631.9 999
//
