ACCESSION: MSBNK-NAIST-KNA00412
RECORD_TITLE: L-(+)-Arginine; 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$NAME: L-Arginine
CH$NAME: (S)-2-Amino-5-guanidinovaleric acid
CH$NAME: L-(+)-Arginine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H14N4O2
CH$EXACT_MASS: 174.11168
CH$SMILES: NC(=N)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
CH$LINK: CAS
74-79-3
CH$LINK: CHEBI
16467
CH$LINK: KEGG
C00062
CH$LINK: KNAPSACK
C00001340
CH$LINK: NIKKAJI
J9.182K
CH$LINK: PUBCHEM 3362
CH$LINK: INCHIKEY
ODKSFYDXXFIFQN-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID6041056
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 4.079900 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 175.119278
PK$SPLASH: splash10-004i-0910000000-478a8345915bc15d85b5
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
100.112037 46983.886719 1
116.070432 122226.929688 3
130.097413 71372.429688 2
132.003295 143889.203125 3
133.097186 338352.750000 8
136.982283 21856.884766 1
155.079400 102998.148438 2
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158.092624 52961.234375 1
158.096754 37189.800781 1
158.961247 35169.445313 1
158.964275 2326866.250000 55
158.966925 32250.398438 1
158.967682 30397.369141 1
163.133459 42286.492188 1
171.149971 442622.343750 10
173.079007 39609.785156 1
174.128452 133981.203125 3
174.449195 37623.882813 1
174.894832 38298.214844 1
174.998418 54511.996094 1
175.044341 41509.980469 1
175.078903 190947.156250 5
175.091594 21984.341797 1
175.095970 24583.757813 1
175.098596 38723.070313 1
175.100346 45966.414063 1
175.101222 29980.486328 1
175.102972 35467.015625 1
175.104723 45191.890625 1
175.105598 51526.632813 1
175.107349 80553.304688 2
175.109100 116186.929688 3
175.111726 201181.375000 5
175.113476 166525.046875 4
175.115665 661660.312500 16
175.119167 42165124.000000 999
175.122231 594923.625000 14
175.123106 544374.625000 13
175.124857 155817.343750 4
175.126170 239868.437500 6
175.128797 113529.140625 3
175.130110 90442.351563 2
175.131861 68575.117188 2
175.133175 54402.488281 1
175.134488 28932.652344 1
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//
