MassBank Record: KNA00149



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

ACCESSION: KNA00149
RECORD_TITLE: Creatine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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
COMMENT: [Spectral] Creatine (exact mass = 131.06948) and L-Cysteine (exact mass = 121.01975) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

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 5.009683 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.076141
PK$SPLASH: splash10-001i-0900000000-cc4bd4c587dd80f63bcb PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 102.033359 49556.937500 1 105.000100 490440.500000 6 120.065375 114755.937500 1 121.956376 54480.453125 1 121.982837 45317.281250 1 122.003198 155007.796875 2 122.015162 53369.445313 1 122.016689 43404.574219 1 122.017708 44666.519531 1 122.018726 62321.550781 1 122.020254 86113.968750 1 122.021272 64661.257813 1 122.022545 162872.015625 2 122.023309 79627.835938 1 122.024582 595176.500000 7 122.026619 36299848.000000 450 122.028656 670178.687500 8 122.030947 167605.296875 2 122.031711 94927.476563 1 122.033239 101614.742188 1 122.034257 57685.714844 1 122.035276 47710.375000 1 122.036294 41688.402344 1 122.038332 48983.003906 1 122.050046 155272.015625 2 122.070678 48087.859375 1 122.097177 62034.996094 1 122.158614 50980.945313 1 123.023377 42930.488281 1 123.025697 152392.437500 2 123.029821 1008837.250000 13 124.022485 1439664.500000 18 124.030312 53668.960938 1 131.637095 71271.757813 1 131.927700 91669.992188 1 131.996706 122770.164063 2 132.026788 96212.632813 1 132.049714 331744.375000 4 132.053441 47499.406250 1 132.055160 61878.527344 1 132.056307 44928.316406 1 132.060893 58225.937500 1 132.063187 115492.718750 1 132.064906 98125.398438 1 132.066053 92801.601563 1 132.067200 127544.781250 2 132.068633 182351.312500 2 132.070067 157658.734375 2 132.071500 340566.843750 4 132.072360 171565.296875 2 132.073794 1261125.500000 16 132.076087 80505000.000000 999 132.078381 1405166.250000 17 132.080961 375999.468750 5 132.081821 199296.156250 2 132.083542 214160.078125 3 132.084689 129235.265625 2 132.085549 100319.734375 1 132.086696 91336.187500 1 132.087843 71942.343750 1 132.089277 95654.343750 1 132.090710 44664.886719 1 132.091857 58759.515625 1 132.096445 69277.632813 1 132.102468 325466.718750 4 132.125701 100904.132813 1 132.155540 129320.203125 2 132.224725 105412.195313 1 132.517567 71049.046875 1 133.073116 314581.406250 4 133.079206 2673492.500000 33 133.081525 45161.058594 1 134.079718 109668.187500 1 141.957852 70332.726563 1 149.022561 107984.546875 1 158.001802 111790.015625 1 171.148702 542469.812500 7 174.127150 294125.031250 4 182.983861 81502.250000 1 187.125093 63088.046875 1 223.061979 87009.304688 1 263.139433 59205.078125 1 263.145883 5772111.500000 72 263.152333 67485.203125 1 264.147726 209401.234375 3 302.216077 46526.464844 1 391.282894 626669.125000 8 392.284786 120049.554688 1 512.300207 69665.460938 1 522.349771 71394.515625 1 525.282239 73478.710938 1 //