ACCESSION: MSBNK-Keio_Univ-KO003422
RECORD_TITLE: Methotrexate; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0000900000-c8dba77c42d8ae86a35b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  112.100 292079.5 16
  199.300 49505.0 3
  228.200 1712873.0 91
  239.400 108911.0 6
  246.000 19802.0 1
  259.600 9901.0 1
  260.900 19802.0 1
  301.700 69307.0 4
  308.400 34653.5 2
  329.800 49505.0 3
  336.400 24752.5 1
  344.500 69307.0 4
  351.200 24752.5 1
  379.000 34653.5 2
  393.500 138614.0 7
  441.400 64356.5 3
  455.600 18712890.0 999
//