ACCESSION: MSBNK-Keio_Univ-KO003850
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000b-2900000000-b5cede82b0440338b1ea
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.100 44554.5 9
  43.200 34653.5 7
  43.900 79208.0 15
  45.100 84158.5 16
  55.100 29703.0 6
  57.300 44554.5 9
  60.900 34653.5 7
  67.200 74257.5 14
  67.400 14851.5 3
  69.000 599010.5 116
  71.000 59406.0 12
  72.800 19802.0 4
  74.100 153465.5 30
  79.100 133663.5 26
  80.800 821783.0 159
  83.200 222772.5 43
  85.000 54455.5 11
  85.800 29703.0 6
  89.500 133663.5 26
  89.900 232673.5 45
  90.800 108911.0 21
  93.100 336634.0 65
  95.200 539604.5 105
  97.000 74257.5 14
  99.100 173267.5 34
  104.900 79208.0 15
  106.100 34653.5 7
  107.000 287129.0 56
  108.100 103960.5 20
  109.200 252475.5 49
  109.900 935644.5 181
  111.100 54455.5 11
  114.200 603961.0 117
  114.800 14851.5 3
  120.100 59406.0 12
  121.000 420792.5 82
  122.200 123762.5 24
  123.000 148515.0 29
  124.100 212871.5 41
  132.600 34653.5 7
  135.100 287129.0 56
  135.900 202970.5 39
  138.300 3277231.0 635
  149.500 44554.5 9
  151.200 193069.5 37
  156.600 19802.0 4
  163.200 727723.5 141
  177.200 59406.0 12
  180.000 207921.0 40
  195.200 5153470.5 999
//