ACCESSION: KO009064
RECORD_TITLE: Methotrexate; LC-ESI-IT; MS2; m/z: 455; [M+H]+
DATE: 2012.05.21 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M048

CH$NAME: Methotrexate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₂N₈O₅
CH$EXACT_MASS: 454.17132
CH$SMILES: OC(=O)CCC(C(O)=O)NC(=O)c(c3)ccc(c3)N(C)Cc(c2)nc(c(N)1)c(n2)nc(N)n1
CH$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)
CH$LINK: CAS 59-05-2
CH$LINK: KEGG C01937
CH$LINK: PUBCHEM 5042
CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40859034

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0017900000-b13705b50f5585baa71c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  134.1 7.31 73
  177.6 4.73 47
  193.9 3.92 39
  243.0 5.00 50
  263.1 22.87 227
  283.1 5.72 57
  305.3 17.81 177
  309.2 100.60 999
  317.0 5.01 50
  323.0 12.40 123
  324.1 3.72 37
  325.1 4.87 48
  327.0 7.71 77
  372.9 7.20 71
  396.5 2.13 21
  408.8 2.13 21
  416.9 3.06 30
  422.1 4.60 46
  423.1 5.98 59
  424.0 0.73 7
  425.2 14.53 144
  436.0 1.59 16
  437.0 7.60 75
  438.0 4.06 40
  442.4 2.60 26
  446.2 1.80 18
  450.8 5.79 57
  452.3 2.80 28
  453.1 26.94 268
  453.9 21.24 211
  455.0 88.39 878
  456.0 6.73 67
  480.6 1.13 11
//