ACCESSION: MSBNK-NAIST-KNA00554
RECORD_TITLE: L-Homoserine; LC-ESI-ITFT; MS; NEG
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.668837 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 118.051224
PK$SPLASH: splash10-02t9-0891200000-c8146f1603693d5c15b3
PK$NUM_PEAK: 509
PK$PEAK: m/z int. rel.int.
100.040469 965.688782 2
100.229214 762.180237 1
101.998717 921.979553 2
103.920096 3628.108887 6
105.935822 1651.585693 3
106.306768 723.086487 1
106.880210 722.961609 1
107.956073 669.810608 1
109.765849 757.175964 1
109.864774 700.604187 1
110.330972 965.669617 2
110.476280 791.844666 1
110.508756 806.431335 1
110.747058 770.383972 1
111.294492 830.515808 1
112.981790 830.455017 1
112.983606 1951.507324 3
112.985648 57847.445313 104
112.987463 2053.082031 4
113.955266 1145.028320 2
113.995727 722.389465 1
114.951622 7909.130859 14
115.434671 726.815002 1
117.984285 2041.130859 4
118.029091 3160.586914 6
118.032240 730.743347 1
118.032967 847.047913 2
118.041447 833.763489 1
118.045324 2660.857910 5
118.047262 8605.764648 15
118.049201 16535.896484 30
118.051140 558305.187500 999
118.053078 19897.626953 36
118.055259 7640.125000 14
118.057198 2711.080322 5
118.059622 1031.227295 2
118.060833 825.773010 1
118.062288 1215.122803 2
118.063257 1072.168213 2
118.073437 3655.432129 7
118.118294 1093.338623 2
119.053944 8398.806641 15
121.952494 753.384460 1
122.151966 899.125305 2
123.838641 895.341736 2
124.427076 863.779846 2
124.461434 737.910339 1
125.090788 819.768860 1
125.332468 765.662415 1
127.943431 997.344055 2
128.855206 834.042664 1
130.391198 833.938171 1
130.822377 719.843567 1
134.229297 977.908142 2
135.220203 838.007507 1
139.006578 4853.445313 9
140.882250 822.743713 1
141.474579 780.350891 1
142.992035 925.989319 2
143.015620 856.347717 2
143.974945 2009.169434 4
144.024242 1717.202881 3
145.046542 850.003601 2
146.898436 838.733337 2
146.965398 845.672546 2
148.479276 705.055847 1
148.479960 699.857361 1
148.793910 696.996399 1
148.952117 1419.533447 3
149.886572 798.692932 1
151.982923 5366.895508 10
153.320935 728.583557 1
154.027090 5925.246582 11
155.897416 807.282532 1
156.024001 1394.390869 2
156.170650 834.189392 1
156.466417 836.879944 1
158.030345 1437.980225 3
159.034987 1870.355957 3
160.019023 4048.012451 7
160.841358 1607.768311 3
160.892626 1380.004395 2
162.014693 2541.333496 5
162.838737 1683.998535 3
163.390940 952.395935 2
167.549500 793.022766 1
168.555430 653.767761 1
169.159850 744.550110 1
171.969801 3358.690430 6
172.977171 859.860901 2
173.985614 31677.847656 57
174.008162 1400.967041 3
174.988468 1256.616943 2
175.985462 983.882996 2
176.008842 4843.693359 9
176.094901 938.685120 2
177.014581 740.811829 1
178.006079 934.938538 2
178.976524 1013.731262 2
179.888812 735.989807 1
179.948997 893.942566 2
179.975452 759.433411 1
179.977733 10311.640625 18
181.046263 1814.870605 3
181.815005 1039.969727 2
182.701510 695.620361 1
184.373886 1564.922852 3
185.050699 1310.325928 2
186.037685 5759.678711 10
187.252665 817.091614 1
188.013575 4917.328125 9
189.980043 4807.923340 9
190.902588 751.388977 1
192.107752 816.780701 1
194.134885 759.783508 1
194.531037 866.824524 2
196.991585 1400.257568 3
197.987839 10923.501953 20
198.980003 1736.016846 3
199.939044 811.994934 1
199.986056 847.711487 2
200.807154 779.888123 1
202.002743 2551.380615 5
202.365026 742.127747 1
202.988119 3144.636963 6
203.028011 8132.118164 15
203.871234 693.846130 1
205.930375 964.010071 2
207.946068 16950.689453 30
209.943217 4078.168701 7
210.942758 764.913635 1
210.999494 868.625305 2
211.424587 816.289124 1
213.233726 882.279358 2
214.029539 1558.913574 3
214.165074 852.953064 2
214.913125 6392.306152 11
215.060822 2184.915771 4
215.913042 1449.035156 3
215.943015 941.027405 2
215.995784 2414.684082 4
217.076975 2785.369629 5
217.974656 11777.407227 21
219.882869 844.469055 2
225.619378 928.307068 2
225.982852 2812.183350 5
227.296587 793.194275 1
229.932967 1741.422607 3
231.935965 1414.419189 3
232.004050 1150.884033 2
232.040107 4328.000488 8
232.042778 1396.188721 2
232.924121 2539.938477 5
233.938208 1223.289307 2
236.773218 779.798157 1
237.035003 1148.831543 2
237.101207 1458.115479 3
237.103966 1936.921143 3
237.108794 107600.390625 193
237.113623 2480.419922 4
237.996292 1389.436523 2
237.999066 1089.688965 2
238.111484 6857.208008 12
239.112164 1620.953857 3
239.975822 922.125427 2
243.162160 792.759583 1
243.922590 11659.139648 21
244.985519 12337.964844 22
245.919835 8669.574219 16
246.029891 6316.917969 11
246.935733 2158.037109 4
247.033268 941.668518 2
247.937286 1616.276123 3
248.937523 2606.023682 5
249.165492 790.931091 1
249.422795 1077.240723 2
250.941972 2255.513184 4
251.999007 1335.825684 2
252.894730 868.579651 2
254.025322 975.879211 2
259.021646 921.873230 2
259.078363 1303.592773 2
259.083878 1844.787354 3
259.090181 99827.593750 179
259.094120 2571.708984 5
259.096484 2888.593506 5
259.103576 870.589905 2
260.093737 5966.868652 11
260.216617 778.809998 1
261.053721 2354.985840 4
261.060096 3547.210938 6
261.066471 211645.609375 379
261.070456 5800.276855 10
261.072847 5089.025879 9
261.079223 1789.879150 3
262.069519 14146.926758 25
263.071104 1185.117432 2
269.936322 1655.144775 3
271.984850 1500.237793 3
274.879796 5673.966797 10
275.055530 5398.836914 10
275.064149 1322.229004 2
276.058876 1025.926514 2
277.005868 761.431458 1
278.428497 738.531555 1
279.028972 2557.175293 5
280.028481 4274.738281 8
281.025360 36003.210938 64
281.072539 4222.384277 8
281.917540 820.734680 1
282.024887 1946.457764 3
283.010866 818.898010 1
283.021660 1793.015381 3
283.407967 871.712341 2
285.982663 1144.736084 2
286.025612 6289.270996 11
288.019184 849.109802 2
288.024725 3367.495850 6
289.032150 4923.838379 9
289.947835 792.024231 1
290.005677 845.081482 2
290.012208 1231.168213 2
290.019673 73678.593750 132
290.027138 1923.352539 3
290.030871 1035.918701 2
290.941935 785.348816 1
291.012267 1342.314453 2
291.019770 3271.872314 6
291.028212 98019.351563 175
291.035716 2001.970459 4
292.024106 1216.544678 2
292.030706 5248.610352 9
292.889651 1575.259766 3
293.027965 3380.107422 6
295.022549 1341.389160 2
296.145882 877.484314 2
297.272738 844.737122 2
298.157849 888.148499 2
299.035195 4988.952637 9
299.969417 803.607361 1
302.031449 946.186462 2
304.238098 855.465271 2
309.960128 786.930725 1
313.009476 1541.349121 3
317.284891 819.931458 1
318.953959 875.378113 2
319.208095 830.026794 1
321.017311 2053.197266 4
321.060782 6977.865234 12
322.844144 782.132751 1
322.893467 700.135925 1
325.008510 2626.315430 5
325.750354 797.196472 1
325.995976 1614.414063 3
326.008209 1244.485107 2
327.004707 42319.496094 76
327.077338 2803.301025 5
327.138813 1014.370544 2
327.993436 957.649963 2
328.008026 3078.849121 6
329.001312 9803.670898 18
329.006949 1101.130859 2
333.033698 745.450745 1
334.998961 1392.277344 2
336.995697 1086.703125 2
337.033102 4374.347168 8
343.938619 2203.185303 4
344.947090 1925.997070 3
344.978562 1028.643555 2
346.739390 909.705750 2
348.978845 931.801575 2
352.953883 1164.677734 2
352.978940 1399.459717 3
354.023687 1869.386963 3
357.054580 3094.189697 6
359.015441 1494.867188 3
361.375074 930.216003 2
365.588179 783.752869 1
370.867883 3614.388672 6
372.191096 781.293884 1
376.914488 856.859070 2
377.012665 1643.708740 3
378.036816 949.818665 2
378.135432 1854.089111 3
378.896485 1529.655273 3
380.124280 18381.345703 33
381.127404 1883.349365 3
386.938306 1200.358643 2
388.931880 1192.435303 2
392.398049 926.305237 2
394.113057 8133.728516 15
395.117191 1990.616943 4
396.948673 803.152771 1
398.874180 889.117493 2
400.082477 7399.059082 13
400.129350 4216.402344 8
401.086762 1748.527344 3
401.568277 834.265320 1
402.107020 5861.057617 10
405.083414 1229.837402 2
408.089863 1942.132324 3
409.077568 11225.487305 20
409.088511 2227.389648 4
410.073570 1411.131836 3
410.086122 56939.359375 102
410.977177 851.722351 2
411.088960 5559.953613 10
412.085999 2559.728271 5
412.823483 2012.787109 4
414.081438 1228.072510 2
418.070820 724.653503 1
418.080510 1487.655029 3
422.065703 2404.191650 4
426.129752 873.031067 2
427.963783 861.377258 2
429.064853 1108.390869 2
431.059880 7264.454590 13
432.067706 10397.866211 19
434.044440 2985.589111 5
440.075909 2166.893555 4
442.051724 2155.606934 4
445.167343 933.387512 2
450.940473 864.218201 2
451.088862 1331.114502 2
454.002635 2432.257324 4
454.048330 1218.166992 2
461.131036 822.863831 1
461.159100 764.082092 1
462.011596 980.367737 2
462.099790 1021.890076 2
462.996303 3289.099121 6
464.004933 4799.626953 9
466.680941 997.189270 2
468.043895 1422.004395 3
468.118514 1072.328857 2
468.927072 947.588928 2
470.020605 3602.614990 6
471.005934 3397.430664 6
475.381538 772.434998 1
478.073753 2983.218994 5
485.987307 914.091736 2
486.266758 826.391541 1
489.938055 5257.699219 9
492.055222 1087.044922 2
493.238971 825.478699 1
499.182243 24833.710938 44
500.053624 1011.392517 2
500.186747 3744.733643 7
505.008373 973.830994 2
507.950029 2372.916260 4
510.013192 962.607361 2
519.831890 838.475403 2
521.164538 1293.264893 2
526.448567 905.440125 2
528.136806 5354.333496 10
535.154021 2889.957275 5
536.362959 872.381409 2
540.638533 830.379456 1
541.170924 1971.892822 4
541.218497 1046.043213 2
547.217313 1315.840088 2
550.118872 1994.396240 4
551.127038 7004.291992 13
552.093860 1112.472168 2
552.130625 804.318909 1
553.100090 4800.355957 9
554.355585 760.804749 1
554.792316 924.586975 2
555.264169 983.532898 2
561.111763 922.551453 2
562.424890 847.273743 2
568.565520 948.999939 2
573.108249 1779.746338 3
578.264826 833.399841 1
581.067674 1709.687744 3
582.056007 3263.183105 6
582.313440 1989.104736 4
583.062823 2845.775635 5
584.069587 996.865173 2
587.110949 785.375183 1
588.953664 939.354919 2
589.169753 941.007263 2
592.417233 686.272034 1
595.041170 1053.525635 2
596.084630 846.858582 2
603.141550 1279.755859 2
604.038077 1103.415283 2
605.043439 1253.607422 2
608.996377 9420.539063 17
609.087248 903.033508 2
619.112451 1354.334961 2
625.955757 1040.215820 2
632.510240 796.217957 1
633.943240 792.816223 1
633.973397 788.469177 1
634.266034 1117.491943 2
635.263123 890.310242 2
637.680961 888.560608 2
644.547698 810.964783 1
654.056277 749.131165 1
663.398966 963.955139 2
667.586316 891.073181 2
670.693008 755.314392 1
676.193771 1618.481445 3
676.416404 763.838318 1
678.752352 793.382385 1
684.931520 712.736145 1
686.148952 1914.208984 3
690.639607 822.700012 1
692.164642 3244.560303 6
695.222976 956.151306 2
698.622476 828.829041 1
703.179975 1137.944580 2
720.710469 730.932434 1
724.103706 1130.656250 2
725.246261 790.165588 1
752.578236 829.596985 1
767.361155 862.728821 2
768.752603 769.880310 1
773.900649 881.811218 2
779.441704 833.238953 1
781.365222 816.376526 1
784.564800 764.741638 1
787.358144 885.417786 2
789.830826 869.913391 2
822.084100 838.614563 2
829.829130 750.208313 1
833.204041 922.949036 2
843.161748 899.661072 2
851.197883 857.347961 2
858.236831 811.393250 1
866.234627 721.335876 1
875.493743 919.159363 2
891.392933 964.036560 2
904.174458 922.959656 2
905.974967 3382.525146 6
907.718854 879.381531 2
912.152709 778.053040 1
934.055998 908.913025 2
937.051109 824.982727 1
959.301261 780.434143 1
976.925440 925.810730 2
1005.884847 1089.711670 2
1005.969235 18094.392578 32
1006.976678 2863.276855 5
1016.032618 866.901550 2
1019.332519 1023.268250 2
1023.897745 917.315613 2
1050.740015 1138.218506 2
1099.985977 856.441345 2
1105.965432 17088.927734 31
1106.966746 4588.901367 8
1107.976389 992.130310 2
1115.617573 823.801697 1
1136.954416 878.299377 2
1157.710160 966.437195 2
1164.384758 853.660461 2
1165.985321 16533.404297 30
1166.986407 4987.639160 9
1182.973150 880.835388 2
1200.421389 924.452698 2
1205.956640 9722.820313 17
1206.962121 1099.735840 2
1211.434666 846.292664 2
1211.777285 791.757751 1
1229.168583 994.602478 2
1233.978145 1911.371338 3
1234.010904 868.953064 2
1238.527719 891.648254 2
1239.458790 943.422424 2
1249.052680 787.195129 1
1250.104197 1192.518066 2
1255.944988 1950.502441 3
1265.978062 37101.457031 66
1266.982865 8878.365234 16
1267.980333 1199.187256 2
1282.963258 3237.215332 6
1289.219759 920.595520 2
1290.138542 945.938293 2
1291.759740 1138.139893 2
1295.046538 881.176819 2
1305.864742 1096.166992 2
1305.944986 2208.963623 4
1318.020612 756.341980 1
1318.608430 984.232483 2
1333.966349 4869.759766 9
1334.979463 1256.952881 2
1339.034224 1196.371338 2
1349.781513 988.603333 2
1354.902176 880.972351 2
1365.974981 21730.050781 39
1366.977040 5698.676758 10
1382.966749 2549.910156 5
1383.968112 1091.865479 2
1385.905867 1180.960205 2
1402.229828 907.450745 2
1410.700362 1034.553223 2
1427.098910 1397.195068 3
1433.958002 6211.702637 11
1434.963914 1450.747803 3
1450.451805 996.489075 2
1461.071529 827.052551 1
1465.969084 11148.434570 20
1466.966411 3185.022705 6
1475.120935 1087.277344 2
1479.465591 792.137634 1
1481.047289 887.473083 2
1482.955151 1725.364258 3
1492.920455 1114.556641 2
//
