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MassBank Record: KO001940

Thiamine monophosphate; LC-ESI-QQ; MS2; CE:30 V; [M-2H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001940
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9120000000-0eeedd4046716a3a15d0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.200 49505.0 1
  79.000 3168320.0 88
  97.000 35881224.0 999
  98.900 178218.0 5
  107.300 54455.5 2
  112.400 44554.5 1
  120.700 29703.0 1
  124.200 3727726.5 104
  130.900 79208.0 2
  132.100 198020.0 6
  138.300 29703.0 1
  146.300 59406.0 2
  147.100 2490101.5 69
  152.700 24752.5 1
  156.600 24752.5 1
  160.300 54455.5 2
  162.900 59406.0 2
  172.700 44554.5 1
  176.800 24752.5 1
  184.300 69307.0 2
  184.700 34653.5 1
  187.000 49505.0 1
  189.100 34653.5 1
  200.800 24752.5 1
  204.500 84158.5 2
  207.000 103960.5 3
  211.200 361386.5 10
  218.100 59406.0 2
  222.200 3480201.5 97
  228.000 29703.0 1
  229.800 64356.5 2
  242.900 34653.5 1
  245.400 5673273.0 158
  260.800 118812.0 3
  265.000 9901.0 1
  283.600 94059.5 3
//

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