ACCESSION: MSBNK-NAIST-KNA00392
RECORD_TITLE: Creatine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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
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$CHROMATOGRAPHY: RETENTION_TIME 5.001542 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
//
