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MassBank Record: KO003852

Phosphocreatine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003852
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00lr-9300000000-d6c9bf7b75ad1b890b8e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  40.900 34653.5 81
  42.100 94059.5 221
  44.100 128713.0 302
  44.800 29703.0 70
  55.200 94059.5 221
  57.100 34653.5 81
  67.100 188119.0 441
  68.000 94059.5 221
  69.200 287129.0 674
  74.200 24752.5 58
  77.100 143564.5 337
  79.000 128713.0 302
  80.900 425743.0 999
  83.000 297030.0 697
  91.100 108911.0 256
  92.000 44554.5 105
  95.400 84158.5 197
  99.300 24752.5 58
  107.900 173267.5 407
  108.900 74257.5 174
  110.200 178218.0 418
  114.000 14851.5 35
  120.900 19802.0 46
  123.000 128713.0 302
  135.200 59406.0 139
  135.900 34653.5 81
  138.300 143564.5 337
  152.400 34653.5 81
//

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