ACCESSION: MSBNK-Keio_Univ-KO003849
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-1900000000-1e02029e1cea569106e3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  49.900 108911.0 6
  67.100 24752.5 1
  69.100 207921.0 12
  71.300 24752.5 1
  73.900 158416.0 9
  79.100 39604.0 2
  81.000 485149.0 27
  83.100 237624.0 13
  85.000 39604.0 2
  85.800 34653.5 2
  86.200 34653.5 2
  89.000 272277.5 15
  90.000 628713.5 36
  93.300 143564.5 8
  95.100 712872.0 40
  97.000 84158.5 5
  99.000 519802.5 29
  106.800 247525.0 14
  107.000 400990.5 23
  109.100 267327.0 15
  113.000 118812.0 7
  114.000 1158417.0 66
  116.300 9901.0 1
  119.000 19802.0 1
  121.200 1232674.5 70
  122.200 103960.5 6
  123.300 118812.0 7
  130.300 69307.0 4
  133.200 103960.5 6
  134.000 54455.5 3
  135.000 207921.0 12
  135.900 509901.5 29
  137.100 168317.0 10
  138.300 292079.5 17
  139.300 54455.5 3
  148.900 49505.0 3
  150.300 113861.5 6
  151.300 74257.5 4
  154.000 178218.0 10
  162.900 985149.5 56
  176.000 103960.5 6
  177.300 866337.5 49
  194.400 54455.5 3
  195.300 17648532.5 999
  212.300 336634.0 19
//