ACCESSION: MSBNK-Keio_Univ-KO001939
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:20 V; [M-2H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 343
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0002-7090000000-1589324f8af1f24bc1b4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.300 39604.0 1
  78.900 480198.5 15
  97.000 32430725.5 999
  124.300 747525.5 23
  138.700 9901.0 1
  147.100 198020.0 6
  186.500 24752.5 1
  189.000 84158.5 3
  201.000 39604.0 1
  207.400 153465.5 5
  211.200 44554.5 1
  218.400 89109.0 3
  222.300 15425758.0 475
  245.400 24663391.0 760
  253.200 29703.0 1
  261.400 207921.0 6
  275.100 143564.5 4
  283.300 297030.0 9
  343.400 153465.5 5
//