ACCESSION: MSBNK-Keio_Univ-KO003424
RECORD_TITLE: Methotrexate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, 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$LINK: NIKKAJI J2.334E
CH$LINK: PUBCHEM SID:5042
CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40859034

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-444d2a4078843f274b60
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  112.100 17158433.0 999
  117.000 79208.0 5
  129.800 14851.5 1
  134.200 74257.5 4
  174.900 64356.5 4
  177.400 29703.0 2
  180.800 19802.0 1
  198.900 64356.5 4
  203.100 54455.5 3
  228.400 504951.0 29
  239.300 212871.5 12
  245.400 49505.0 3
  246.200 24752.5 1
  275.000 54455.5 3
  301.700 29703.0 2
  308.500 1589110.5 93
  326.400 9901.0 1
  329.300 39604.0 2
  455.400 158416.0 9
//