ACCESSION: MSBNK-NAIST-KNA00408
RECORD_TITLE: L-Homocysteine; 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$NAME: L-Homocysteine
CH$NAME: L-2-Amino-4-mercaptobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₂S
CH$EXACT_MASS: 135.03540
CH$SMILES: SCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
CH$LINK: CAS 6027-13-0
CH$LINK: CHEBI 17588
CH$LINK: KEGG C00155
CH$LINK: KNAPSACK C00001365
CH$LINK: NIKKAJI J228C
CH$LINK: PUBCHEM 3455
CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID3041039

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 5.475585 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 136.042648

PK$SPLASH: splash10-000i-0910000000-57024be7cdba30a5c131
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  100.112037 93382.000000 1
  102.091202 46204.230469 1
  112.023726 43670.449219 1
  112.032013 379862.343750 5
  118.027903 47028.667969 1
  118.030083 118368.945313 2
  118.032020 7267327.500000 96
  118.033716 79487.117188 1
  118.034442 109349.703125 1
  119.035317 170326.140625 2
  120.027612 180220.671875 2
  133.072246 833258.875000 11
  134.027535 90726.757813 1
  135.035521 2118146.750000 28
  135.537822 37833.218750 1
  135.583435 66373.367188 1
  135.889906 65844.226563 1
  135.959948 108601.000000 1
  135.991695 97726.015625 1
  136.015062 333004.875000 4
  136.024950 71645.265625 1
  136.026149 60156.316406 1
  136.027947 67968.687500 1
  136.029146 120843.531250 2
  136.030344 45808.515625 1
  136.031543 50135.023438 1
  136.032742 61689.101563 1
  136.033341 71068.070313 1
  136.034540 172985.093750 2
  136.036338 199479.578125 3
  136.037537 476873.156250 6
  136.040234 1186833.125000 16
  136.042632 75448960.000000 999
  136.045329 1063773.250000 14
  136.046528 203825.656250 3
  136.047428 371433.156250 5
  136.048327 315272.843750 4
  136.049526 115820.093750 2
  136.050425 162395.468750 2
  136.051324 99340.890625 1
  136.053123 69736.085938 1
  136.054322 53851.066406 1
  136.056120 122669.445313 2
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  136.060916 63877.394531 1
  136.065713 43249.937500 1
  136.067512 46512.054688 1
  136.070210 329725.625000 4
  136.093598 93224.445313 1
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  137.039535 68358.320313 1
  137.041656 260374.906250 3
  137.043172 46414.863281 1
  137.045596 3587333.500000 47
  137.048626 55208.730469 1
  138.038246 2705210.500000 36
  138.045905 125332.351563 2
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  145.097007 54679.140625 1
  146.092154 60741.757813 1
  148.039893 89881.945313 1
  148.042615 5894189.000000 78
  148.044997 64836.347656 1
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  149.022904 41483.710938 1
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  150.038300 108861.195313 1
  158.096003 41160.171875 1
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  169.035695 360994.906250 5
  171.149125 1382768.750000 18
  172.152025 44123.644531 1
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  193.067867 40404.351563 1
  194.117473 1303294.500000 17
  195.120051 57839.585938 1
  199.179842 75649.414063 1
  222.112313 362240.312500 5
  224.127985 429837.000000 6
  233.173966 44541.808594 1
  268.986139 42261.332031 1
  269.048646 50788.207031 1
  269.056148 163663.750000 2
  269.062817 13308301.000000 176
  269.068653 103654.859375 1
  269.070320 134426.031250 2
  269.076156 51625.292969 1
  269.078657 41042.070313 1
  269.139528 41669.480469 1
  270.065138 798387.062500 11
  271.057897 720701.187500 10
  272.080722 119485.929688 2
  298.167667 49547.937500 1
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  324.058560 610853.062500 8
  330.058768 115367.601563 2
  391.282894 435499.531250 6
  392.286254 100714.101563 1
  404.024099 97293.664063 1
  459.092834 68769.062500 1
  526.318429 213041.171875 3
  527.321092 53286.824219 1
  537.114404 49071.812500 1
  592.111372 43859.140625 1
//