ACCESSION: MSBNK-Keio_Univ-KO003851
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-02a9-6900000000-946c0f3e6d7108360bdf
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  39.000 69307.0 49
  41.300 49505.0 35
  43.200 59406.0 42
  43.800 133663.5 95
  45.200 74257.5 53
  55.200 94059.5 67
  57.300 74257.5 53
  62.800 24752.5 18
  66.100 24752.5 18
  67.000 232673.5 166
  68.900 524753.0 374
  70.800 39604.0 28
  73.600 29703.0 21
  77.200 178218.0 127
  78.800 158416.0 113
  81.000 717822.5 512
  82.300 49505.0 35
  83.200 500000.5 357
  85.800 34653.5 25
  86.200 19802.0 14
  87.900 24752.5 18
  90.100 49505.0 35
  91.000 113861.5 81
  92.100 34653.5 25
  93.000 202970.5 145
  93.900 39604.0 28
  95.200 148515.0 106
  103.200 19802.0 14
  104.900 94059.5 67
  106.800 64356.5 46
  108.000 321782.5 229
  108.900 356436.0 254
  110.000 990100.0 706
  114.200 79208.0 56
  122.200 118812.0 85
  123.200 202970.5 145
  124.000 133663.5 95
  133.800 34653.5 25
  135.100 227723.0 162
  136.300 113861.5 81
  137.200 69307.0 49
  138.300 1400991.5 999
  151.200 54455.5 39
  163.300 252475.5 180
  179.200 24752.5 18
  180.300 207921.0 148
  195.100 336634.0 240
//