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MassBank Record: KO001941

Thiamine monophosphate; LC-ESI-QQ; MS2; CE:40 V; [M-2H]-

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

ACCESSION: KO001941
RECORD_TITLE: Thiamine monophosphate; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0002-9100000000-e38c09205c08e59648fc
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.200 89109.0 3
  79.000 9366346.0 337
  82.100 24752.5 1
  96.100 39604.0 1
  96.900 27797057.5 999
  99.100 163366.5 6
  105.000 29703.0 1
  107.300 44554.5 2
  112.500 49505.0 2
  121.200 29703.0 1
  124.100 2103962.5 76
  130.900 39604.0 1
  132.300 306931.0 11
  145.300 39604.0 1
  146.500 148515.0 5
  147.200 4262380.5 153
  157.200 54455.5 2
  160.000 19802.0 1
  163.400 39604.0 1
  170.300 59406.0 2
  172.700 44554.5 2
  184.200 103960.5 4
  196.400 59406.0 2
  201.100 14851.5 1
  203.500 19802.0 1
  204.300 64356.5 2
  211.400 257426.0 9
  216.500 54455.5 2
  217.600 14851.5 1
  222.100 168317.0 6
  230.200 99010.0 4
  245.300 316832.0 11
//

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