ACCESSION: MSBNK-NAIST-KNA00077
RECORD_TITLE: L-Methionine; 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
COMMENT: [Spectral] L-Methionine (exact mass = 149.05105) and Tyramine (exact mass = 137.08406) 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: L-Methionine
CH$NAME: Methionine
CH$NAME: L-2-Amino-4methylthiobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H11NO2S
CH$EXACT_MASS: 149.05105
CH$SMILES: N[C@@H](CCSC)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS
63-68-3
CH$LINK: CHEBI
16643
CH$LINK: KEGG
C00073
CH$LINK: KNAPSACK
C00001379
CH$LINK: NIKKAJI
J9.174J
CH$LINK: PUBCHEM 3373
CH$LINK: INCHIKEY
FFEARJCKVFRZRR-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID5040548
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.495462 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 138.091385
PK$SPLASH: splash10-0fe0-0900000000-db0e1447292d5af4c14e
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
100.112037 40912.128906 1
102.054971 53698.761719 1
103.054238 145376.593750 2
104.052815 1132767.375000 18
120.995404 44303.757813 1
121.022308 35376.476563 1
121.041673 137945.125000 2
121.052993 40538.546875 1
121.055509 38725.929688 1
121.056012 31533.308594 1
121.057522 72990.093750 1
121.058528 95004.437500 2
121.059283 73693.164063 1
121.060541 193427.953125 3
121.062805 404833.562500 6
121.064818 31487250.000000 503
121.067334 345926.937500 6
121.069095 169929.375000 3
121.070857 92024.562500 1
121.072115 44329.960938 1
121.073121 47285.425781 1
121.076644 37461.335938 1
121.077651 31882.871094 1
121.087969 135168.796875 2
121.107351 33864.386719 1
121.134291 56096.347656 1
122.066093 34823.496094 1
122.068131 2599356.250000 41
123.071330 31762.839844 1
133.027025 33296.132813 1
133.031952 3139049.250000 50
133.071956 109900.250000 2
134.035448 69594.187500 1
135.027815 49338.160156 1
137.621963 53832.414063 1
137.935988 62021.867188 1
138.006699 102659.742188 2
138.039472 71635.960938 1
138.063369 267199.843750 4
138.067046 32576.429688 1
138.070111 35116.511719 1
138.072869 34350.640625 1
138.073788 32170.562500 1
138.074401 50956.230469 1
138.075320 39961.808594 1
138.076240 55942.765625 1
138.076852 59125.992188 1
138.078691 50704.742188 1
138.079917 36029.378906 1
138.080837 55077.953125 1
138.081756 78345.101563 1
138.083901 166738.906250 3
138.086047 384542.187500 6
138.088805 761918.125000 12
138.091257 62587968.000000 999
138.094322 719758.750000 11
138.096775 333718.156250 5
138.098614 180346.734375 3
138.100453 97091.820313 2
138.101679 90989.398438 1
138.102292 35709.832031 1
138.102905 36300.378906 1
138.104745 49457.496094 1
138.105971 73361.898438 1
138.107197 56935.929688 1
138.109650 45998.738281 1
138.112716 46902.125000 1
138.116088 32363.261719 1
138.119767 274614.156250 4
138.143379 66872.773438 1
138.176200 99680.562500 2
138.247096 66705.742188 1
138.260914 35347.843750 1
138.562956 50320.125000 1
139.088494 90566.718750 1
139.091903 59466.554688 1
139.094381 5170623.000000 83
139.097480 62196.593750 1
140.095007 54383.265625 1
140.097513 112311.851563 2
141.958490 35670.582031 1
149.023935 35478.718750 1
149.526546 46929.132813 1
149.882211 48190.375000 1
149.962306 78725.859375 1
149.999776 54018.746094 1
150.026498 224808.640625 4
150.037259 34654.585938 1
150.039342 35605.757813 1
150.040036 34413.554688 1
150.041424 46957.320313 1
150.043855 38258.179688 1
150.044896 31676.566406 1
150.046285 47760.589844 1
150.047326 62015.601563 1
150.049756 137721.062500 2
150.050798 82980.687500 1
150.052187 299379.812500 5
150.055311 583660.562500 9
150.058436 53951460.000000 861
150.061561 598469.687500 10
150.064339 276806.250000 4
150.066422 150931.984375 2
150.068506 83020.039063 1
150.069895 79665.203125 1
150.073367 43205.582031 1
150.074756 60210.511719 1
150.076145 45950.445313 1
150.078923 38937.316406 1
150.082396 37467.367188 1
150.090384 221375.796875 4
150.117131 55026.488281 1
150.154311 81752.640625 1
150.234624 55294.351563 1
150.592820 45259.765625 1
151.054992 51631.835938 1
151.057797 153277.765625 2
151.061304 2641288.000000 42
152.054070 2037652.250000 33
152.061862 79239.882813 1
153.057013 58730.960938 1
158.002552 45872.812500 1
163.132671 66480.304688 1
171.149125 1101762.375000 18
172.152025 48106.855469 1
172.976690 120606.679688 2
174.127584 434716.843750 7
179.063200 66854.101563 1
182.984796 102981.859375 2
187.126060 108339.625000 2
194.117473 242256.593750 4
199.180373 96877.437500 2
203.222581 122562.742188 2
270.154858 36723.222656 1
279.157671 33597.484375 1
282.180892 132993.421875 2
288.179628 46718.945313 1
300.216512 93250.906250 1
308.232851 184414.781250 3
370.256959 65412.003906 1
391.282894 708617.375000 11
392.286254 111564.640625 2
406.144635 57695.753906 1
414.282608 63572.285156 1
418.110768 47785.347656 1
528.367912 2516259.250000 40
529.371839 587962.500000 9
530.371708 64814.660156 1
540.333548 180668.218750 3
541.336099 41450.175781 1
//
