ACCESSION: MSBNK-Keio_Univ-KO009218
RECORD_TITLE: Phosphocreatine; LC-ESI-IT; MS2; m/z: 212; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-03dl-0900000000-90e746baee0981214042
PK$ANNOTATION: m/z struct. num formula mass
  194.0 0 1 C4H9N3O4P 194.03307
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  67.1 5.36 1
  69.2 21.61 1
  71.2 6.11 1
  86.1 245.99 4
  87.1 129.12 2
  88.0 3.72 1
  90.1 5400.06 92
  91.1 66.14 1
  93.2 14.00 1
  94.2 36.70 1
  95.2 38.28 1
  97.1 3.72 1
  99.0 136.37 2
  104.1 5.14 1
  105.1 64.28 1
  106.2 26.00 1
  107.1 41.14 1
  108.9 22.81 1
  112.0 55.61 1
  113.2 11.45 1
  114.1 58745.02 999
  115.1 1411.01 24
  115.7 4.47 1
  123.0 272.12 5
  123.9 92.75 2
  125.2 26.70 1
  126.1 6.33 1
  127.1 49.81 1
  132.1 1209.17 21
  133.0 116.64 2
  134.1 3.83 1
  137.2 15.08 1
  138.1 5.03 1
  139.1 14.50 1
  141.0 66.28 1
  141.9 7.72 1
  144.1 14.67 1
  147.2 33.89 1
  148.1 4.39 1
  149.1 33.97 1
  150.1 61.86 1
  151.1 80.25 1
  153.1 67.08 1
  154.1 13.31 1
  155.1 131.31 2
  156.1 5.89 1
  161.9 12.89 1
  163.0 109.28 2
  165.1 15.11 1
  166.0 82.98 1
  167.0 537.36 9
  168.0 175.79 3
  169.0 50.89 1
  170.0 44.25 1
  171.3 12.25 1
  174.1 2.00 1
  175.0 57.92 1
  176.5 77.47 1
  177.2 20.25 1
  179.0 53.28 1
  180.1 36.33 1
  181.0 9.81 1
  183.0 66.67 1
  184.0 17.20 1
  184.9 11.11 1
  187.2 17.00 1
  193.1 359.40 6
  194.0 47810.02 813
  195.0 2803.01 48
  196.0 86.78 1
  197.3 11.72 1
  200.6 14.31 1
  207.8 18.00 1
  211.1 63.03 1
  212.1 7708.82 131
  213.1 1285.92 22
  214.2 19.33 1
  216.0 23.03 1
  227.1 18.19 1
  229.8 16.81 1
  230.5 29.42 1
  231.2 9.53 1
  233.1 24.14 1
  248.6 24.31 1
  251.2 5.31 1
  256.2 31.56 1
  257.1 83.59 1
  258.2 3.44 1
//