ACCESSION: MSBNK-NAIST-KNA00511
RECORD_TITLE: L-Carnosine; LC-ESI-ITFT; MS; NEG
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$NAME: Carnosine
CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.941245 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 225.098022
PK$SPLASH: splash10-004i-0490200000-e7a68540cb7eb6b88020
PK$NUM_PEAK: 325
PK$PEAK: m/z int. rel.int.
108.056806 8805.739258 3
109.040948 1724.755249 1
110.011996 2837.013916 1
110.052337 6580.726074 2
110.059972 1687.893555 1
110.062590 1685.009277 1
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110.066735 6766.244141 2
110.068917 11409.896484 4
110.070444 43049.472656 14
110.072407 1081959.875000 356
110.074153 44661.773438 15
110.075244 8254.085938 3
110.076117 10915.026367 4
110.076771 2922.203125 1
110.077862 6315.178223 2
110.080044 1909.513306 1
110.082226 1586.921021 1
110.084627 1895.180298 1
110.092483 6765.000000 2
110.132869 2861.359619 1
111.069238 6056.061035 2
111.073882 1961.551880 1
111.075652 41454.867188 14
112.985648 40204.765625 13
127.051039 21903.562500 7
137.035575 18345.869141 6
139.006887 4148.768066 1
145.061725 2467.001465 1
152.082798 8015.377930 3
154.053097 1584.048340 1
154.057070 3656.442383 1
154.058877 11627.300781 4
154.062128 354812.468750 117
154.065019 12309.621094 4
154.066825 1905.628052 1
154.068270 3081.746338 1
154.095371 1781.398315 1
155.059019 2795.593018 1
155.065221 19132.681641 6
161.082882 1779.238403 1
163.098549 22661.345703 7
163.991178 2449.651367 1
164.082472 23436.371094 8
179.093746 2324.861572 1
181.105649 4802.536621 2
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181.113477 5469.625977 2
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187.994094 5384.702148 2
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225.097820 3040407.250000 999
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//
