ACCESSION: MSBNK-NAIST-KNA00340
RECORD_TITLE: L-Homoserine; 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$NAME: L-Homoserine
CH$NAME: 2-Amino-4-hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.05824
CH$SMILES: OCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
CH$LINK: CAS
672-15-1
CH$LINK: CHEBI
15699
CH$LINK: KEGG
C00263
CH$LINK: KNAPSACK
C00001366
CH$LINK: NIKKAJI
J9.199E
CH$LINK: PUBCHEM 3561
CH$LINK: INCHIKEY
UKAUYVFTDYCKQA-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID5075159
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.659807 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 120.065399
PK$SPLASH: splash10-00di-0900000000-45ed6aea7015ba6e6ca5
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.111848 128570.468750 3
102.033748 98058.000000 2
102.054776 1076730.750000 26
102.055750 26088.605469 1
104.070460 458471.750000 11
110.019964 76088.507813 2
111.020036 23173.984375 1
113.963604 23958.574219 1
119.684837 35644.882813 1
119.938245 45523.972656 1
119.996819 67038.179688 2
120.022893 50770.054688 1
120.042516 148090.343750 4
120.043758 22705.859375 1
120.047733 36949.152344 1
120.049721 27570.085938 1
120.050715 21032.023438 1
120.051709 21999.957031 1
120.052702 24263.523438 1
120.053696 36430.929688 1
120.054193 37425.343750 1
120.055187 38714.531250 1
120.056429 55769.988281 1
120.057672 26889.984375 1
120.058169 29155.664063 1
120.059163 90644.570313 2
120.061150 194413.390625 5
120.061896 82190.742188 2
120.063138 489560.062500 12
120.063884 573703.000000 14
120.065375 40681692.000000 999
120.066617 938758.125000 23
120.067363 620840.187500 15
120.069351 189553.093750 5
120.070593 72821.390625 2
120.071587 71033.039063 2
120.072830 23700.636719 1
120.074321 60852.906250 1
120.076309 39217.195313 1
120.077055 26662.343750 1
120.077552 23786.707031 1
120.078049 24083.929688 1
120.079540 24195.871094 1
120.081032 24026.632813 1
120.082772 35702.960938 1
120.088488 153096.859375 4
120.107879 55671.316406 1
120.131254 23036.847656 1
120.134238 67027.703125 2
120.192956 50346.632813 1
120.447730 33598.628906 1
121.066328 22884.187500 1
121.068592 1575847.250000 39
121.069850 33848.886719 1
121.070605 29962.074219 1
122.069150 134114.734375 3
129.126926 24462.246094 1
137.132305 91326.796875 2
139.982008 45153.312500 1
141.958490 217265.140625 5
149.022904 122136.304688 3
155.142526 26236.171875 1
158.002552 490550.562500 12
158.096003 28998.476563 1
158.960868 43309.835938 1
163.132671 125059.882813 3
170.096285 37732.277344 1
171.149125 1163531.625000 29
172.152025 41052.304688 1
174.127584 449915.437500 11
179.063200 84152.632813 2
182.984796 322470.718750 8
186.955984 34401.988281 1
187.126060 220815.453125 5
190.992536 23964.578125 1
199.179842 127729.679688 3
219.989295 33783.304688 1
223.063237 85482.703125 2
239.123051 48089.234375 1
391.282894 565305.562500 14
392.286254 72795.953125 2
426.355027 20941.199219 1
436.339497 37626.675781 1
510.341233 552805.500000 14
511.344429 69460.710938 2
//
