ACCESSION: MSBNK-Athens_Univ-AU273005
RECORD_TITLE: Methotrexate; LC-ESI-QTOF; MS2; CE: 50 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 2730
CH$NAME: Methotrexate
CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22N8O5
CH$EXACT_MASS: 454.1713158
CH$SMILES: CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
CH$LINK: CAS
59-05-2
CH$LINK: CHEBI
44185
CH$LINK: KEGG
C01937
CH$LINK: PUBCHEM
CID:126941
CH$LINK: INCHIKEY
FBOZXECLQNJBKD-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
112728
CH$LINK: COMPTOX
DTXSID4020822
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.930 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$FOCUSED_ION: BASE_PEAK 407.2205
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786
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: splash10-004i-0900000000-66fcd459e6ddec579d3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0496 C4H9O4+ 5 121.0495 0.16
133.0496 C5H9O4+ 5 133.0495 0.22
134.0593 C6H6N4+ 4 134.0587 4.27
135.0623 C5[13]CH6N4+ 1 135.0626 -2.01
148.0609 C5H10NO4+ 5 148.0604 2.86
149.0662 C3H9N4O3+ 4 149.0669 -4.5
160.0605 C6H10NO4+ 5 160.0604 0.23
163.0697 C3H9N5O3+ 4 163.07 -1.5
175.0716 C6H11N2O4+ 6 175.0713 1.3
176.0779 C4H10N5O3+ 5 176.0778 0.49
177.0864 C6H13N2O4+ 5 177.087 -3.21
178.0897 C5[13]CH13N2O4+ 1 178.0909 -6.43
308.1249 C17H16N4O2+ 5 308.1268 -6.09
309.1309 C16[13]CH16N4O2+ 1 309.1307 0.66
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
121.0496 716 9
133.0496 4556 58
134.0593 33132 425
135.0623 3276 42
148.0609 1656 21
149.0662 512 6
160.0605 1928 24
163.0697 428 5
175.0716 77732 999
176.0779 20984 269
177.0864 7164 92
178.0897 556 7
308.1249 3220 41
309.1309 612 7
//
