ACCESSION: MSBNK-NAIST-KNA00348
RECORD_TITLE: D-2-Aminobutyric acid; 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
COMMENT: [Spectral] D-2-Aminobutyrate (exact mass = 103.06333) and L-Cysteine (exact mass = 121.01975) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: D-2-Aminobutyrate
CH$NAME: D-2-Aminobutyric acid
CH$NAME: D-2-Aminobutanoic acid
CH$NAME: (R)-2-Aminobutanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
CH$LINK: CAS
2623-91-8
CH$LINK: CHEBI
28797
CH$LINK: HMDB
HMDB00650
CH$LINK: KEGG
C02261
CH$LINK: LIPIDMAPS
LMFA01100043
CH$LINK: NIKKAJI
J1.815E
CH$LINK: PUBCHEM
SID:5323
CH$LINK: INCHIKEY
QWCKQJZIFLGMSD-GSVOUGTGSA-N
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 5.032865 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.070274
PK$SPLASH: splash10-0uk9-0900000000-4643b2987ca1e5d6835d
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
100.021282 37263.203125 1
100.111848 113231.367188 3
102.033748 74239.648438 2
102.054971 191848.734375 6
103.762922 29891.373047 1
103.967462 39768.484375 1
104.014934 53301.015625 2
104.035976 40931.953125 1
104.051812 180227.328125 5
104.054820 19035.982422 1
104.056825 29007.150391 1
104.058028 34471.125000 1
104.059632 31637.126953 1
104.060233 35736.937500 1
104.061236 57603.312500 2
104.062038 33386.804688 1
104.063241 53452.675781 2
104.065045 127455.171875 4
104.066850 208233.937500 6
104.068655 556534.125000 16
104.070259 34665304.000000 999
104.072064 578947.062500 17
104.073869 209441.000000 6
104.075674 113597.015625 3
104.076476 48635.648438 1
104.077077 44062.265625 1
104.078080 39212.281250 1
104.079083 45985.042969 1
104.079685 29894.398438 1
104.080487 44785.332031 1
104.081289 19098.921875 1
104.082292 32358.345703 1
104.082894 24710.941406 1
104.084097 25920.937500 1
104.088710 182823.843750 5
104.104559 48834.472656 1
104.125829 65015.910156 2
104.173209 39165.187500 1
104.378963 27539.978516 1
104.999897 202830.515625 6
105.066993 25791.195313 1
105.073503 1043595.875000 30
105.075538 24870.464844 1
106.073989 27054.861328 1
110.019528 38077.933594 1
121.636727 24137.246094 1
121.896108 28963.015625 1
121.956376 45993.996094 1
121.983092 31638.916016 1
122.003198 136285.640625 4
122.009561 22451.804688 1
122.011343 26020.582031 1
122.013889 31223.521484 1
122.015416 41551.816406 1
122.016435 24644.701172 1
122.017199 23071.980469 1
122.017962 38618.675781 1
122.018726 29579.533203 1
122.019490 65736.046875 2
122.020254 102486.046875 3
122.022290 162382.218750 5
122.024582 444285.031250 13
122.026873 27882480.000000 804
122.029165 447094.593750 13
122.031202 166621.046875 5
122.033493 86843.835938 3
122.034767 36466.464844 1
122.035276 32196.271484 1
122.035785 29133.916016 1
122.036804 33549.539063 1
122.037822 30616.224609 1
122.038841 23120.199219 1
122.039859 34064.347656 1
122.041897 27344.689453 1
122.050046 133311.265625 4
122.070424 34049.902344 1
122.097177 52042.648438 1
122.157594 33635.128906 1
122.418644 24914.753906 1
123.023377 23985.441406 1
123.025697 73740.796875 2
123.027243 17879.851563 1
123.029821 613583.125000 18
124.022485 1080746.625000 31
124.030312 35941.941406 1
133.060359 182214.875000 5
134.044242 29478.589844 1
137.132002 39532.351563 1
141.958171 113452.875000 3
149.022904 195821.484375 6
155.142161 32705.693359 1
156.076374 35667.554688 1
158.002552 329638.843750 9
158.095628 22575.037109 1
158.960868 25291.958984 1
163.132278 30260.603516 1
170.095866 17399.265625 1
171.149125 1350469.500000 39
171.152932 17365.244141 1
172.152025 38605.191406 1
174.127150 396386.687500 11
179.062747 33972.925781 1
182.984328 193981.156250 6
186.183905 18715.556641 1
186.955501 25488.460938 1
187.125577 251330.281250 7
188.128987 24105.978516 1
199.179842 105121.218750 3
216.971817 29366.900391 1
223.062608 74042.921875 2
233.173293 18913.607422 1
254.158888 22304.302734 1
266.194902 109369.828125 3
279.157671 51763.722656 1
296.964457 19975.292969 1
336.236491 46912.593750 1
380.262808 39767.558594 1
391.271198 18807.687500 1
391.282894 1283153.000000 37
392.286254 188543.421875 5
399.141807 50334.031250 1
436.339497 66709.632813 2
494.347027 830601.250000 24
495.349218 161782.578125 5
512.300207 48860.855469 1
//
