ACCESSION: MSBNK-UFZ-WANA0449213166PH
RECORD_TITLE: Methotrexate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Methotrexate
CH$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$EXACT_MASS: 454.171315804
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.132 min
MS$FOCUSED_ION: BASE_PEAK 455.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4464565
MS$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$SPLASH: splash10-004i-0900000000-8d004b953541ae5c8747
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0544 C6H7+ 1 79.0542 2.15
106.0403 C5H4N3+ 1 106.04 2.95
106.0654 C7H8N+ 1 106.0651 3.04
108.0561 C5H6N3+ 1 108.0556 4.87
121.0513 C5H5N4+ 1 121.0509 3.87
133.0513 C6H5N4+ 1 133.0509 3.46
134.0604 C8H8NO+ 1 134.06 2.75
135.0543 C5H5N5+ 1 135.0539 2.64
135.066 C6H7N4+ 1 135.0665 -4.04
146.0463 C6H4N5+ 1 146.0461 1.13
148.0623 C6H6N5+ 1 148.0618 3.38
149.07 C6H7N5+ 1 149.0696 2.74
150.0778 C6H8N5+ 1 150.0774 2.72
158.0464 C7H4N5+ 1 158.0461 1.83
159.0547 C7H5N5+ 2 159.0539 4.5
160.0623 C7H6N5+ 1 160.0618 3.33
163.0731 C6H7N6+ 1 163.0727 2.36
175.0732 C7H7N6+ 2 175.0727 3.02
176.0809 C7H8N6+ 1 176.0805 2.22
177.0887 C7H9N6+ 1 177.0883 2.12
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
79.0544 2342.8 2
106.0403 6626.8 8
106.0654 10151.4 12
108.0561 2101.4 2
121.0513 9458.9 11
133.0513 88884.3 109
134.0604 406576.2 502
135.0543 4267 5
135.066 11301.9 13
146.0463 2043.6 2
148.0623 33261.3 41
149.07 4507 5
150.0778 3670.7 4
158.0464 2052.8 2
159.0547 6164.1 7
160.0623 36213.3 44
163.0731 7793.5 9
175.0732 808717.1 999
176.0809 205085.7 253
177.0887 45539.1 56
//
