MassBank Record: KNA00392



 Creatine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00392
RECORD_TITLE: Creatine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Creatine CH$NAME: alpha-Methylguanidino acetic acid CH$NAME: Methylglycocyamine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9N3O2 CH$EXACT_MASS: 131.06948 CH$SMILES: OC(=O)CN(C)C(N)=N CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CH$LINK: CAS 57-00-1 CH$LINK: CHEBI 16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A CH$LINK: PUBCHEM 3594 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.001542 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.076385
PK$SPLASH: splash10-001i-0900000000-06fbcf897ccce3fa90b7 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 100.111848 39491.601563 1 102.033553 55060.984375 1 110.019746 57036.890625 1 116.034066 158199.750000 2 131.637095 61219.375000 1 131.917969 43277.140625 1 131.927986 79745.937500 1 131.997279 116670.203125 2 132.026788 98493.125000 1 132.047422 38762.562500 1 132.050001 385447.875000 5 132.052581 45527.289063 1 132.053727 43754.074219 1 132.056020 64198.464844 1 132.057167 39240.226563 1 132.059173 69084.546875 1 132.060033 79652.859375 1 132.061180 37174.242188 1 132.061753 43195.128906 1 132.063473 50363.785156 1 132.065766 85184.226563 1 132.066913 109000.117188 1 132.068060 76067.429688 1 132.069207 110765.195313 1 132.070353 142531.906250 2 132.072073 517754.531250 7 132.074080 1059458.250000 14 132.076374 73881192.000000 999 132.078381 1026008.625000 14 132.080388 512203.281250 7 132.081248 320179.468750 4 132.082108 122152.742188 2 132.082682 93667.328125 1 132.083255 90196.179688 1 132.084115 117869.648438 2 132.084975 94298.765625 1 132.085549 68650.437500 1 132.086409 81479.851563 1 132.087556 74935.351563 1 132.088130 66469.218750 1 132.088703 65700.015625 1 132.090997 47672.648438 1 132.092431 57055.792969 1 132.093291 94608.343750 1 132.094438 44608.343750 1 132.096445 53191.957031 1 132.099600 50194.406250 1 132.102755 385504.187500 5 132.109925 38540.792969 1 132.125988 86997.218750 1 132.152383 46546.496094 1 132.155540 123600.085938 2 132.225012 95860.992188 1 132.235064 45441.949219 1 132.517855 60845.898438 1 133.073406 343337.062500 5 133.074856 37340.523438 1 133.077176 44226.593750 1 133.079496 2663827.250000 36 134.043949 2473156.250000 33 134.079718 86867.601563 1 141.957852 116946.421875 2 149.022904 121763.367188 2 158.002177 165004.031250 2 163.132278 57524.292969 1 171.148702 563191.687500 8 174.127150 292769.250000 4 179.063200 50115.898438 1 182.984328 157750.296875 2 187.125577 81547.085938 1 223.062608 62498.539063 1 263.145883 3370005.750000 46 264.148537 88555.335938 1 391.282894 408062.187500 6 392.286254 72416.750000 1 522.352026 47393.031250 1 525.282239 81421.937500 1 //