ACCESSION: MSBNK-Keio_Univ-KO004191
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T057

CH$NAME: Thiamine monophosphate
CH$NAME: Thiamin phosphate
CH$NAME: Thiamine phosphate
CH$NAME: Thiamin monophosphate
CH$NAME: TMP
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈N₄O₄PS⁺
CH$EXACT_MASS: 345.07864
CH$SMILES: Cc(n2)nc(N)c(c2)C[n+1](c1)c(C)c(CCOP(O)(O)=O)s1
CH$IUPAC: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
CH$LINK: CAS 532-40-1
CH$LINK: CHEBI 18338
CH$LINK: KEGG C01081
CH$LINK: NIKKAJI J244.613H
CH$LINK: PUBCHEM SID:4319
CH$LINK: INCHIKEY HZSAJDVWZRBGIF-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID6048389

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$FOCUSED_ION: PRECURSOR_M/Z 346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-3f90daa6fb6183752d5a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.300 64356.5 1
  122.200 4643569.0 29
  128.900 103960.5 1
  165.300 128713.0 1
  205.300 84158.5 1
  218.000 79208.0 1
  220.000 29703.0 1
  224.100 2024754.5 13
  225.200 84158.5 1
  227.000 54455.5 1
  231.200 183168.5 1
  247.500 123762.5 1
  255.200 79208.0 1
  280.800 19802.0 1
  282.900 19802.0 1
  299.800 24752.5 1
  309.600 64356.5 1
  310.500 9901.0 1
  328.200 54455.5 1
  345.400 157316989.0 999
  346.400 94059.5 1
//