ACCESSION: MSBNK-NAIST-KNA00652
RECORD_TITLE: L-Carnosine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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$CHROMATOGRAPHY: RETENTION_TIME 3.987228 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 225.098679
PK$SPLASH: splash10-004i-0392411100-4b5ac46e0a0faa08e23f
PK$NUM_PEAK: 722
PK$PEAK: m/z int. rel.int.
102.949033 1626.505859 1
102.957124 2392.297363 1
106.041166 1833.741943 1
108.057018 6907.486816 3
110.012432 1489.039429 1
110.052556 3662.600586 2
110.064771 1925.081055 1
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110.067171 2599.840332 1
110.068917 9812.279297 4
110.070880 25203.279297 11
110.072626 637185.875000 275
110.074371 23459.154297 10
110.076117 10428.194336 5
110.077208 1569.231689 1
110.078735 2928.855469 1
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111.069680 1628.920532 1
111.075873 26564.205078 11
112.965003 1193.091675 1
112.982017 2468.218750 1
112.984059 7435.974609 3
112.985875 156225.015625 67
112.987690 5393.995605 2
112.989505 2648.660889 1
113.989288 2128.631836 1
114.952088 1616.839844 1
127.051309 23042.439453 10
127.052933 2065.954102 1
129.975585 1506.108643 1
137.035575 13003.677734 6
142.946495 1478.746460 1
145.092759 1172.593750 1
145.095730 1330.511475 1
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146.101450 2421.134766 1
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154.056348 2507.358398 1
154.059238 6550.281738 3
154.062128 251830.218750 109
154.065380 7839.448730 3
154.068270 3254.494385 1
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157.011772 9906.131836 4
163.098943 16294.334961 7
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174.064986 15488.174805 7
176.043699 1265.115112 1
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//