ACCESSION: MSBNK-Keio_Univ-KO004192
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0921000000-cb9835493e24dce890c7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.000 39604.0 1
  81.000 39604.0 1
  105.100 202970.5 3
  120.600 24752.5 1
  122.300 74727797.5 999
  123.200 29703.0 1
  126.100 653466.0 9
  165.100 39604.0 1
  167.900 34653.5 1
  175.600 19802.0 1
  220.300 178218.0 2
  224.200 17990117.0 241
  231.500 118812.0 2
  247.400 262376.5 4
  255.100 59406.0 1
  269.000 19802.0 1
  277.300 49505.0 1
  286.000 39604.0 1
  299.300 14851.5 1
  345.400 15297045.0 204
//