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MassBank Record: KO009220

Phosphocreatine; LC-ESI-IT; MS3; m/z: 212/114; [M+H]+

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

ACCESSION: KO009220
RECORD_TITLE: Phosphocreatine; LC-ESI-IT; MS3; m/z: 212/114; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P084
COMMENT: [MS2] KO009218

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 212/114
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-9200000000-1372c766f644a9c6d8fd
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.2 3.53 22
  86.1 163.49 999
  87.1 5.53 34
  104.0 43.69 267
  113.9 5.38 33
  187.2 1.99 12
//

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