ACCESSION: MSBNK-Keio_Univ-KO003848
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0002-0910000000-fcb05b7d59cf907f4d6b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  49.800 123762.5 4
  68.000 306931.0 9
  71.700 24752.5 1
  74.100 198020.0 6
  80.800 133663.5 4
  82.800 19802.0 1
  85.900 49505.0 1
  90.300 34653.5 1
  95.100 361386.5 11
  99.000 717822.5 22
  106.000 123762.5 4
  106.800 193069.5 6
  108.100 34653.5 1
  113.300 188119.0 6
  113.900 1376239.0 42
  116.200 54455.5 2
  118.900 19802.0 1
  121.300 445545.0 13
  122.300 128713.0 4
  123.100 34653.5 1
  124.500 19802.0 1
  129.900 19802.0 1
  134.900 143564.5 4
  136.200 39604.0 1
  136.800 49505.0 1
  138.200 59406.0 2
  139.200 74257.5 2
  148.000 103960.5 3
  149.100 44554.5 1
  150.100 371287.5 11
  151.900 103960.5 3
  153.300 64356.5 2
  154.100 475248.0 14
  163.100 702971.0 21
  176.100 574258.0 17
  177.100 5886144.5 178
  180.300 54455.5 2
  194.200 153465.5 5
  195.300 33000033.0 999
  212.200 5173272.5 157
//