ACCESSION: MSBNK-Keio_Univ-KO009298
RECORD_TITLE: Thiamine monophosphate; LC-ESI-IT; MS3; m/z: 345/224; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T057
COMMENT: [MS2] KO009297

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 345/224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-0900000000-4c396fbd6cf0399ba3f7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.2 564.17 2
  68.2 3322.92 9
  71.2 66.97 1
  82.1 42.84 1
  84.0 28.16 1
  85.1 3115.31 9
  93.1 231.85 1
  97.1 440.42 1
  98.0 4856.63 14
  99.0 4515.30 13
  104.9 54.52 1
  116.0 190.54 1
  119.9 164.37 1
  125.3 70.40 1
  126.0 352961.44 999
  127.0 580.75 2
  127.8 65.13 1
  131.9 25.68 1
  145.6 76.44 1
  224.0 34635.30 98
  239.6 71.65 1
  257.0 125.78 1
  269.2 58.37 1
  307.4 41.65 1
  395.1 12.60 1
//