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MassBank Record: KNA00149

Creatine; LC-ESI-ITFT; MS; POS

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

ACCESSION: KNA00149
RECORD_TITLE: Creatine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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
CH$LINK: COMPTOX DTXSID1040451

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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