ACCESSION: MSBNK-NAIST-KNA00153
RECORD_TITLE: L-Ornithine; 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$NAME: L-Ornithine
CH$NAME: (S)-2,5-Diaminovaleric acid
CH$NAME: (S)-2,5-Diaminopentanoic acid
CH$NAME: (S)-2,5-Diaminopentanoate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H12N2O2
CH$EXACT_MASS: 132.08988
CH$SMILES: NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS
70-26-8
CH$LINK: CHEBI
15729
CH$LINK: KEGG
C00077
CH$LINK: KNAPSACK
C00001384
CH$LINK: NIKKAJI
J9.177D
CH$LINK: PUBCHEM 3377
CH$LINK: INCHIKEY
AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID00883219
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.952262 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 133.096710
PK$SPLASH: splash10-001i-0900000000-e44e06092c06bb4791af
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
100.111848 71214.507813 1
102.033553 66320.054688 1
115.064899 30890.917969 1
115.081919 36061.015625 1
115.082619 41918.847656 1
115.084251 75069.531250 1
115.086350 5906873.500000 96
115.088449 70095.812500 1
115.089615 31436.582031 1
115.090315 39857.792969 1
116.048468 35306.761719 1
116.065708 36534.460938 1
116.066653 44971.953125 1
116.068306 94583.820313 2
116.070196 7283844.000000 119
116.072321 91351.101563 1
116.073502 41278.996094 1
116.074447 44593.687500 1
116.089330 243229.781250 4
116.092165 39320.058594 1
117.073410 268090.750000 4
132.652232 53725.085938 1
132.946786 53248.402344 1
133.016593 92403.804688 2
133.046734 71892.898438 1
133.069927 301537.156250 5
133.074856 31994.472656 1
133.076596 34609.875000 1
133.077756 32599.082031 1
133.081815 59833.820313 1
133.083555 69042.289063 1
133.084715 38126.664063 1
133.085295 40268.589844 1
133.085875 51013.292969 1
133.086745 69868.601563 1
133.087615 51163.792969 1
133.089355 161860.734375 3
133.090225 38698.429688 1
133.092255 390835.156250 6
133.094286 721840.875000 12
133.096606 61255140.000000 999
133.099506 707795.812500 12
133.100666 350862.187500 6
133.101536 368219.437500 6
133.102987 119188.640625 2
133.104147 106142.304688 2
133.106467 85092.921875 1
133.107048 45338.148438 1
133.108208 47796.042969 1
133.109368 52386.500000 1
133.110238 67982.421875 1
133.111399 60848.878906 1
133.112849 32582.492188 1
133.116040 45298.593750 1
133.123583 307297.125000 5
133.146505 76013.812500 1
133.176981 106012.375000 2
133.246679 61982.324219 1
133.257429 32291.019531 1
133.543217 48887.906250 1
134.093502 163504.140625 3
134.097315 34712.882813 1
134.099662 2844469.750000 46
135.100158 76818.500000 1
137.131699 33052.066406 1
141.957852 176704.703125 3
149.022561 123313.140625 2
155.078306 41755.574219 1
158.002552 370307.218750 6
158.095628 53421.667969 1
158.960490 40806.769531 1
163.132278 70392.203125 1
171.148702 956795.062500 16
174.127150 387891.218750 6
179.062747 66274.070313 1
182.984328 250909.359375 4
187.125577 94611.992188 2
199.179311 66600.531250 1
223.062608 144804.875000 2
233.020703 38410.804688 1
265.174060 31221.042969 1
265.179769 56923.140625 1
265.186295 6710451.500000 109
265.194452 54124.695313 1
266.189160 432838.781250 7
319.103702 49618.820313 1
391.282894 720205.437500 12
392.284786 105999.898438 2
451.192028 74614.664063 1
459.200617 44997.394531 1
523.370508 444668.562500 7
524.373827 90195.757813 1
//
