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MassBank Record: KO009219

Phosphocreatine; LC-ESI-IT; MS3; m/z: 212/194; [M+H]+

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

ACCESSION: KO009219
RECORD_TITLE: Phosphocreatine; LC-ESI-IT; MS3; m/z: 212/194; [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 P084
COMMENT: [MS2] KO009218

CH$NAME: Phosphocreatine
CH$NAME: N-Phosphocreatine
CH$NAME: Creatine phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H10N3O5P
CH$EXACT_MASS: 211.03581
CH$SMILES: OC(=O)CN(C)C(=N)NP(O)(O)=O
CH$IUPAC: InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
CH$LINK: CAS 67-07-2
CH$LINK: CHEBI 17287
CH$LINK: KEGG C02305
CH$LINK: NIKKAJI J4.848H
CH$LINK: PUBCHEM SID:5359
CH$LINK: INCHIKEY DRBBFCLWYRJSJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0058776

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 0.60/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 212/194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-02aa21f28669c4667876
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.2 4.13 1
  85.2 7.34 1
  86.1 143.61 9
  106.0 2.93 1
  114.1 16234.73 999
  115.0 42.14 3
  120.1 10.13 1
  122.4 1.07 1
  124.1 7.07 1
  126.9 1.20 1
  131.6 9.40 1
  133.2 8.40 1
  134.1 0.93 1
  135.0 2.27 1
  138.0 14.60 1
  148.2 2.07 1
  150.9 2.33 1
  152.1 4.20 1
  157.7 4.07 1
  162.1 6.13 1
  165.1 1.33 1
  167.0 19.67 1
  176.1 12.74 1
  177.0 24.40 2
  179.2 29.73 2
  193.1 10.33 1
  194.0 1107.31 68
  195.0 185.28 11
  239.1 9.13 1
//

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