ACCESSION: MSBNK-NAIST-KNA00712
RECORD_TITLE: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: S-Adenosyl-L-homocysteine
CH$NAME: S-Adenosylhomocysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C14H20N6O5S
CH$EXACT_MASS: 384.12159
CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
CH$LINK: CAS
979-92-0
CH$LINK: CHEBI
16680
CH$LINK: KEGG
C00021
CH$LINK: KNAPSACK
C00007230
CH$LINK: NIKKAJI
J14.397I
CH$LINK: PUBCHEM 3323
CH$LINK: INCHIKEY
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
CH$LINK: COMPTOX
DTXSID30895860
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.459175 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 383.112732
PK$SPLASH: splash10-001i-0409000100-a33045ae7725ddcc67ab
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
105.001529 10394.634766 1
107.034728 6054.965820 1
107.036402 147265.375000 12
107.038075 7038.416992 1
112.985508 6709.502441 1
129.001362 19964.847656 2
133.965678 17571.308594 1
134.019597 38964.171875 3
134.025753 6841.142578 1
134.028098 14655.291016 1
134.029271 12365.164063 1
134.030443 9093.224609 1
134.032202 6233.507813 1
134.033375 7246.758789 1
134.034548 6097.708984 1
134.036307 15618.597656 1
134.038652 21553.744141 2
134.039532 33569.484375 3
134.040411 29247.580078 2
134.042171 102836.750000 9
134.044223 267109.343750 23
134.046569 6149260.500000 521
134.048914 258663.437500 22
134.050381 43211.652344 4
134.051553 60395.128906 5
134.052726 18788.115234 2
134.053606 27296.570313 2
134.055366 21590.931641 2
134.056538 15577.263672 1
134.058298 7599.586426 1
134.059764 9253.984375 1
134.061231 7558.173340 1
134.062110 8724.650391 1
134.064163 11110.982422 1
134.067976 6920.754395 1
134.073548 39198.875000 3
134.127533 15566.142578 1
135.043750 87531.796875 7
135.047604 11548.246094 1
135.049976 267942.531250 23
135.052348 9861.765625 1
139.006408 12455.222656 1
144.048230 6671.097168 1
147.011674 44267.750000 4
148.043199 11466.474609 1
176.038616 101174.625000 9
188.038187 113304.929688 10
248.053564 13028.216797 1
248.059469 391722.375000 33
248.065374 12447.927734 1
249.062674 30997.232422 3
250.054795 10643.285156 1
266.088889 33890.949219 3
267.072391 7793.729004 1
282.065697 15501.019531 1
302.065789 55452.277344 5
304.062347 14315.599609 1
312.094579 128216.382813 11
313.098040 12972.556641 1
329.084342 13718.697266 1
346.054414 5998.480957 1
382.721818 20159.703125 2
382.982234 44401.222656 4
382.997810 6712.574707 1
383.006307 6969.133301 1
383.011972 8648.681641 1
383.020469 6600.525879 1
383.028967 14773.000000 1
383.034632 11164.388672 1
383.040297 9317.453125 1
383.043130 8640.039063 1
383.048795 7999.670410 1
383.051628 7065.505371 1
383.054461 10107.408203 1
383.062960 20173.367188 2
383.070042 19077.894531 2
383.074292 24762.068359 2
383.078541 34304.035156 3
383.082791 37548.386719 3
383.089874 87221.257813 7
383.101207 296009.906250 25
383.112541 11793095.000000 999
383.123875 292797.156250 25
383.129542 50138.437500 4
383.136627 74510.234375 6
383.142294 20840.724609 2
383.146545 35948.890625 3
383.153630 24825.152344 2
383.160715 18306.550781 2
383.164966 12087.751953 1
383.169217 10313.617188 1
383.176302 11211.568359 1
383.183388 7906.197754 1
383.187639 10802.947266 1
383.197560 12409.718750 1
383.215984 9518.419922 1
383.242915 43741.644531 4
383.503862 16945.597656 1
383.985328 6073.910156 1
384.093391 14941.158203 1
384.097658 9401.666016 1
384.103347 52740.214844 4
384.114725 1823578.875000 154
384.127526 45310.003906 4
384.133216 7325.009766 1
384.138905 11115.111328 1
384.148863 6229.783691 1
384.245611 7162.132813 1
385.098001 7718.563965 1
385.107996 415890.531250 35
385.117991 96632.648438 8
386.110858 54582.375000 5
386.118025 6489.090820 1
405.095244 32290.789063 3
419.089629 22023.074219 2
437.031956 16092.941406 1
446.108804 8026.765137 1
451.100987 18320.914063 2
453.076889 8544.552734 1
481.081191 18865.769531 2
483.038844 9092.048828 1
504.939125 7286.747070 1
529.945447 7747.324707 1
650.185629 10869.710938 1
650.210687 513503.750000 43
650.229483 8673.351563 1
650.235748 8884.777344 1
651.214228 65290.488281 6
652.204358 7765.049316 1
652.220093 8015.495605 1
674.171056 5943.372070 1
694.129049 6367.906250 1
766.866525 6601.692871 1
767.171542 14151.740234 1
767.187601 11353.183594 1
767.203660 46667.992188 4
767.235780 2345361.000000 199
767.263886 41465.921875 4
767.283963 7231.822754 1
767.291994 8651.808594 1
767.304041 10941.082031 1
767.605301 6099.548828 1
768.204331 14711.425781 1
768.236513 758865.375000 64
768.256628 10983.625000 1
768.268698 12385.349609 1
769.231144 64790.984375 5
769.247268 35109.382813 3
770.231747 16153.400391 1
789.217982 35391.187500 3
790.215878 8685.339844 1
791.194645 9704.058594 1
803.345416 7149.700195 1
811.158170 9649.654297 1
820.149421 8912.458984 1
821.157668 12246.888672 1
1151.349874 79262.984375 7
1151.394161 6133.836426 1
1152.354340 39271.648438 3
1153.352721 14389.998047 1
1154.359809 5926.569336 1
1205.275234 6353.448730 1
//
