ACCESSION: MSBNK-NAIST-KNA00424
RECORD_TITLE: L-Ornithine; 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$NAME: L-Ornithine
CH$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$CHROMATOGRAPHY: RETENTION_TIME 3.922113 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 133.096985
PK$SPLASH: splash10-001i-0900000000-b321e40740e9187f60a2
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
100.111848 96035.343750 2
102.033748 69394.906250 1
115.065132 32015.724609 1
115.082619 40439.695313 1
115.084718 105943.507813 2
115.086583 6151058.000000 101
115.088216 87684.484375 1
115.088682 74347.437500 1
115.090315 34020.191406 1
115.108041 35633.945313 1
116.048704 40910.464844 1
116.066416 41112.808594 1
116.068778 119721.265625 2
116.070432 7038829.500000 115
116.072085 114417.664063 2
116.072794 90704.460938 1
116.074447 40987.773438 1
116.089330 232812.468750 4
116.092165 34361.925781 1
117.073650 334870.031250 5
130.008048 133145.578125 2
132.652520 56084.382813 1
132.948233 59653.121094 1
133.016883 91904.312500 2
133.020070 30969.220703 1
133.047314 62815.316406 1
133.070217 318561.312500 5
133.073696 49879.640625 1
133.075146 33821.750000 1
133.078046 36400.910156 1
133.079785 44168.171875 1
133.081525 38259.675781 1
133.083265 54019.855469 1
133.085005 38625.070313 1
133.086165 55017.085938 1
133.087325 55150.390625 1
133.087905 41438.167969 1
133.089355 113119.570313 2
133.090225 127065.390625 2
133.091965 390703.781250 6
133.094576 962526.000000 16
133.095446 405973.375000 7
133.096896 61011024.000000 999
133.098926 889613.750000 15
133.099506 719131.562500 12
133.100956 174338.453125 3
133.101536 318253.125000 5
133.103277 65971.867188 1
133.104437 139662.296875 2
133.105597 60490.593750 1
133.106758 52386.351563 1
133.108208 54164.339844 1
133.109658 44741.574219 1
133.110238 48680.199219 1
133.111109 40026.960938 1
133.111979 31034.832031 1
133.113719 47220.535156 1
133.115170 42814.242188 1
133.116040 32942.855469 1
133.119521 42784.273438 1
133.120392 53674.746094 1
133.123583 328042.375000 5
133.146505 64550.281250 1
133.173788 32757.447266 1
133.177271 104951.000000 2
133.245808 74335.226563 1
133.543508 52472.144531 1
134.093795 117103.726563 2
134.097902 33759.957031 1
134.099955 2748343.250000 45
134.102008 37032.367188 1
134.986037 56177.218750 1
135.100454 97188.015625 2
141.958171 102715.953125 2
143.039018 57784.089844 1
157.999926 32190.103516 1
158.002552 2422280.750000 40
158.005178 31117.611328 1
163.132278 95438.789063 2
170.095866 31420.052734 1
171.149125 1005487.812500 16
174.127584 402648.500000 7
176.013337 51116.058594 1
182.984796 116873.953125 2
187.125577 115681.710938 2
199.028604 67298.640625 1
199.179842 39348.546875 1
203.060157 122184.789063 2
249.065355 34103.597656 1
265.180585 67263.546875 1
265.187110 5322132.500000 87
265.192820 54359.558594 1
265.194452 48350.937500 1
266.189980 342401.250000 6
335.149106 120317.257813 2
391.282894 289743.375000 5
392.286254 63853.937500 1
421.233509 43501.972656 1
523.372770 144401.281250 2
553.321953 59744.285156 1
//
