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MassBank Record: KO009300

Thiamine monophosphate; LC-ESI-IT; MS4; m/z: 345/224/126; [M+H]+

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

ACCESSION: KO009300
RECORD_TITLE: Thiamine monophosphate; LC-ESI-IT; MS4; m/z: 345/224/126; [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: [MS3] KO009298

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.50/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 345/224/126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00mt-9200000000-5f3e1c696f7978b356e2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.2 252.36 999
  69.9 2.10 8
  82.1 7.89 31
  85.1 191.71 759
  97.0 6.50 26
  98.0 242.07 958
  99.1 64.55 256
  126.0 173.20 686
//

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