ACCESSION: MSBNK-NAIST-KNA00109
RECORD_TITLE: L-Carnosine; 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
CH$NAME: Carnosine
CH$NAME: Nalpha-(beta-alanyl)-L-histidine
CH$NAME: L-Carnosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H14N4O3
CH$EXACT_MASS: 226.10659
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
CH$LINK: CAS
305-84-0
CH$LINK: CHEBI
15727
CH$LINK: KEGG
C00386
CH$LINK: NIKKAJI
J5.496H
CH$LINK: PUBCHEM 3676
CH$LINK: INCHIKEY
CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: COMPTOX
DTXSID80879594
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.944753 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 114.060249
PK$SPLASH: splash10-03fr-0930000000-86dd0059c9180b44e2d2
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
105.054992 83692.531250 1
105.546874 194396.218750 2
110.069243 55098.722656 1
110.070988 4201032.000000 51
110.072515 41323.851563 1
110.073169 48896.183594 1
111.074410 88290.375000 1
113.707582 71905.765625 1
113.933276 55668.125000 1
113.944303 91268.351563 1
113.996702 138594.031250 2
113.999460 41297.359375 1
114.021535 107719.328125 1
114.039015 307554.562500 4
114.042005 78133.359375 1
114.042925 51931.417969 1
114.044535 76428.007813 1
114.045226 54612.761719 1
114.047296 47417.953125 1
114.047986 61283.179688 1
114.048446 45431.484375 1
114.049827 68294.453125 1
114.050287 73910.421875 1
114.052127 95614.890625 1
114.052587 96898.468750 1
114.053508 49511.648438 1
114.054428 333980.687500 4
114.055118 108140.148438 1
114.056729 520591.468750 6
114.058339 1053239.625000 13
114.060180 81640920.000000 999
114.061791 846249.312500 10
114.062481 917034.500000 11
114.063401 412328.625000 5
114.064092 474137.562500 6
114.065242 194906.531250 2
114.065932 211473.812500 3
114.067083 91803.390625 1
114.067543 80484.968750 1
114.068003 92841.562500 1
114.068694 55997.144531 1
114.069844 97675.007813 1
114.070535 82618.414063 1
114.072836 77673.726563 1
114.075828 83179.046875 1
114.078129 71608.953125 1
114.078819 67827.984375 1
114.081581 306778.843750 4
114.084573 44684.906250 1
114.098845 117180.617188 1
114.121178 48370.328125 1
114.123942 147757.546875 2
114.176234 102249.960938 1
114.187526 60394.218750 1
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114.561350 6964907.500000 85
114.563666 78994.101563 1
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115.062101 88432.265625 1
115.062567 89152.539063 1
137.132002 49953.683594 1
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149.041805 439693.656250 5
149.543471 44009.902344 1
152.081698 3604483.000000 44
153.084914 75569.156250 1
156.042496 44053.234375 1
156.067167 45939.113281 1
156.070482 82630.843750 1
156.073428 164952.437500 2
156.076374 14261404.000000 175
156.078584 112512.585938 1
156.079689 151127.890625 2
156.081531 61995.839844 1
156.082636 71606.960938 1
157.073325 50474.031250 1
157.079647 675472.250000 8
158.002552 1106953.875000 14
161.532919 82723.171875 1
163.132278 104360.085938 1
165.536792 70104.625000 1
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174.127150 241947.890625 3
179.063200 40917.066406 1
180.072652 71889.710938 1
180.076303 7582358.000000 93
180.079498 65507.980469 1
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182.091804 996977.312500 12
182.984328 144206.531250 2
187.125577 84801.929688 1
198.078436 66119.367188 1
198.082648 138190.546875 2
198.086861 13617106.000000 167
198.089494 171507.656250 2
198.090547 100638.054688 1
198.091600 115387.359375 1
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199.089609 624796.187500 8
199.179311 61196.234375 1
210.086829 854738.500000 10
223.063237 96419.398438 1
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227.091464 44201.191406 1
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227.107625 422338.000000 5
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227.121847 177887.281250 2
227.124434 197159.171875 2
227.127020 90672.273438 1
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227.172931 124192.304688 2
227.221445 44835.203125 1
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228.110364 367657.500000 4
228.116221 4066602.000000 50
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254.071662 65390.957031 1
282.221186 42790.804688 1
297.075648 45074.664063 1
391.282894 1460319.375000 18
392.284786 182476.968750 2
453.219066 1097655.375000 13
453.226356 46907.335938 1
454.221254 107055.351563 1
//
