ACCESSION: MSBNK-NAIST-KNA00300
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 Adenosine (exact mass = 267.09675) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) 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 5.538720 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 150.058228

PK$SPLASH: splash10-0udi-0920000000-0aca0d6e1e684f982d4c
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  100.111848 55606.312500 1
  102.054776 230578.359375 3
  104.052614 1971276.875000 26
  104.054218 55352.218750 1
  113.034280 478980.156250 6
  133.026156 48553.316406 1
  133.029344 82734.257813 1
  133.031662 4928747.000000 64
  133.033981 115752.539063 2
  134.034862 149461.984375 2
  135.027519 76916.031250 1
  136.061816 1484508.375000 19
  137.043475 87792.085938 1
  137.045596 4311278.500000 56
  137.048020 96063.992188 1
  138.048969 117889.007813 2
  141.958490 84693.648438 1
  149.526201 61356.730469 1
  149.879092 83059.554688 1
  149.962306 122358.039063 2
  149.998735 97096.132813 1
  150.023722 40968.625000 1
  150.026151 239904.500000 3
  150.028928 40392.851563 1
  150.034135 47062.347656 1
  150.037606 48973.773438 1
  150.041077 48033.117188 1
  150.043160 50999.203125 1
  150.043855 44313.343750 1
  150.046285 83167.687500 1
  150.047326 90152.031250 1
  150.048368 154338.531250 2
  150.050104 258066.875000 3
  150.051492 249615.015625 3
  150.052881 298692.625000 4
  150.055659 1378051.750000 18
  150.058089 76849752.000000 999
  150.060867 1702084.250000 22
  150.063644 323737.031250 4
  150.065728 248047.812500 3
  150.066769 199176.281250 3
  150.067811 215435.218750 3
  150.068853 51487.621094 1
  150.069895 124350.335938 2
  150.071978 51114.996094 1
  150.073367 55516.542969 1
  150.074062 54070.160156 1
  150.076145 53697.953125 1
  150.078229 45609.726563 1
  150.079618 45949.210938 1
  150.083091 50467.566406 1
  150.087258 39767.769531 1
  150.090384 234643.656250 3
  150.093163 42524.148438 1
  150.118173 96361.054688 1
  150.154311 124715.726563 2
  150.237755 95589.921875 1
  150.592820 60713.679688 1
  151.054992 73107.984375 1
  151.057446 380281.875000 5
  151.061304 3946872.000000 51
  151.063759 86864.429688 1
  152.050883 53748.937500 1
  152.053716 3113842.250000 40
  152.056549 68607.210938 1
  152.061507 152997.765625 2
  153.056655 90482.218750 1
  158.002552 167464.593750 2
  163.132671 94623.335938 1
  170.056485 55526.082031 1
  170.065282 1223065.375000 16
  170.566564 105618.710938 1
  171.149125 1053009.000000 14
  172.976690 49033.875000 1
  174.127584 433894.843750 6
  179.063200 50291.035156 1
  182.984796 275516.718750 4
  187.126060 103159.632813 1
  190.028489 40206.546875 1
  193.021258 52994.703125 1
  193.053679 40995.078125 1
  193.056213 56823.593750 1
  193.058239 50852.003906 1
  193.060266 71483.375000 1
  193.064320 309574.187500 4
  193.067867 19744076.000000 257
  193.071920 394014.468750 5
  193.075974 68204.468750 1
  193.079015 55577.710938 1
  193.080535 42315.675781 1
  193.082055 43868.863281 1
  193.114999 43551.800781 1
  193.564895 45107.273438 1
  193.568964 2959687.250000 38
  193.573034 60926.027344 1
  194.065377 630023.750000 8
  194.068952 50411.832031 1
  194.070484 92819.898438 1
  194.116962 240093.312500 3
  194.566778 46492.921875 1
  199.179842 51364.785156 1
  268.027107 54459.855469 1
  268.085135 61572.292969 1
  268.088451 57228.781250 1
  268.091767 65741.867188 1
  268.097571 332629.437500 4
  268.104205 25262382.000000 328
  268.110838 430211.750000 6
  268.116643 76174.726563 1
  268.119131 39253.296875 1
  268.121618 59257.347656 1
  268.124106 45277.539063 1
  268.126594 56343.128906 1
  268.180506 55429.597656 1
  269.081158 103892.960938 1
  269.082826 109956.601563 1
  269.088662 8199610.500000 107
  269.095332 130589.015625 2
  269.099501 155042.109375 2
  269.106172 2557073.250000 33
  269.112842 44189.644531 1
  270.090289 580479.125000 8
  270.107058 73153.640625 1
  385.118565 121122.992188 2
  385.128558 9199635.000000 120
  385.135696 66391.882813 1
  385.139979 126049.507813 2
  386.131254 1035038.687500 13
  387.123484 170674.171875 2
  387.129239 42067.292969 1
  391.282894 412032.593750 5
  392.284786 76210.031250 1
  418.138221 1018458.312500 13
  419.139708 66638.859375 1
  536.184520 1276072.250000 17
  537.166135 457575.750000 6
  537.184948 126144.781250 2
  538.171671 67640.937500 1
  540.333548 246907.484375 3
  541.336099 54069.117188 1
  653.206105 516585.937500 7
  654.210027 120503.359375 2
  658.376566 73894.140625 1
//