ACCESSION: MSBNK-NAIST-KNA00624
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
COMMENT: [Spectral] S-Adenosyl-L-homocysteine (exact mass = 384.12159) and Cytidine (exact mass = 243.08552) 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: 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 5.470223 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 383.113373
PK$SPLASH: splash10-001i-0319020200-2e371c56d5e2660eea1c
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
105.001732 6868.078125 1
107.036402 99884.492188 9
109.040813 67172.703125 6
110.036061 18260.617188 2
112.985735 18623.710938 2
129.001639 18402.058594 2
133.965971 11077.442383 1
134.019597 14174.734375 1
134.026632 5645.171875 1
134.028684 23895.464844 2
134.033668 8013.054688 1
134.036893 15823.091797 1
134.039239 25738.607422 2
134.041877 43636.628906 4
134.044516 140219.343750 13
134.046862 4313057.000000 408
134.048328 78251.523438 7
134.049501 128568.234375 12
134.051847 37627.289063 4
134.054486 25620.671875 2
134.056832 12833.883789 1
134.059764 6721.102539 1
134.064750 5791.465820 1
134.066803 5878.599609 1
134.074135 15142.339844 1
134.128119 9453.488281 1
135.044046 60474.722656 6
135.047901 5599.840820 1
135.050273 181231.031250 17
139.006718 10391.697266 1
147.012010 23772.732422 2
150.979901 12631.353516 1
152.046464 20960.417969 2
158.925325 32005.671875 3
176.038616 77642.664063 7
176.935622 7722.636719 1
188.038674 80277.929688 8
192.990400 15460.865234 1
211.000984 37529.210938 4
229.011286 5849.769531 1
230.946518 8141.549805 1
242.065227 7525.080078 1
242.071631 20887.009766 2
242.078035 1118915.250000 106
242.084439 25907.626953 2
242.090133 6424.731445 1
243.074492 6455.404297 1
243.080936 97657.984375 9
244.081438 8248.326172 1
248.053564 8274.214844 1
248.059469 291201.468750 28
248.066112 5870.034180 1
249.062674 19487.908203 2
250.054795 7027.388672 1
272.956594 43017.886719 4
278.054598 28868.679688 3
280.052032 8844.771484 1
282.066592 11665.063477 1
288.076090 12047.737305 1
288.083480 636618.750000 60
288.091794 11841.725586 1
289.080071 5844.686523 1
289.086572 58524.910156 6
290.966890 38680.546875 4
305.073594 7828.096680 1
328.044651 28142.294922 3
346.044684 5633.205078 1
346.055630 270257.468750 26
347.058776 26564.425781 3
356.070845 7535.525391 1
382.721818 16958.601563 2
382.982234 21125.902344 2
382.987898 6668.631836 1
383.007723 7083.444336 1
383.016220 8841.459961 1
383.024718 6831.003906 1
383.028967 7524.075195 1
383.036048 6157.737305 1
383.043130 6376.916016 1
383.050212 12403.796875 1
383.054461 7028.127930 1
383.065793 21763.753906 2
383.070042 14400.051758 1
383.075708 38373.789063 4
383.088457 71018.929688 7
383.094124 12857.997070 1
383.101207 207364.843750 20
383.113958 10549257.000000 999
383.126709 192941.375000 18
383.132376 17188.904297 2
383.136627 53577.105469 5
383.149379 40891.281250 4
383.155047 19517.628906 2
383.160715 21066.404297 2
383.169217 7452.075195 1
383.174885 12595.417969 1
383.179137 9760.287109 1
383.186222 7273.038086 1
383.194725 5838.925781 1
383.200394 9424.852539 1
383.208898 9901.777344 1
383.217402 7739.117188 1
383.223071 6665.249023 1
383.237245 5788.835938 1
383.244332 21636.275391 2
383.276936 5898.561523 1
383.505281 15098.989258 1
384.077748 5904.846680 1
384.091969 8650.396484 1
384.104769 33128.585938 3
384.116147 1676590.875000 159
384.123259 19478.392578 2
384.128948 28692.419922 3
384.140328 9419.386719 1
384.153130 6266.975586 1
385.098001 7088.019531 1
385.109423 386080.718750 37
385.117991 85284.218750 8
386.112291 41603.855469 4
386.119458 7744.845703 1
402.010573 7380.357422 1
405.095244 30801.248047 3
408.011501 91796.351563 9
409.014549 6737.168945 1
419.091250 28079.488281 3
421.087236 6262.156250 1
426.021226 18078.609375 2
437.033682 14631.443359 1
445.040840 7115.430664 1
446.108804 24648.429688 2
451.100987 25432.794922 2
453.076889 7016.375000 1
481.081191 21750.863281 2
483.038844 14032.488281 1
497.106255 7461.612305 1
498.043595 7763.967773 1
531.169148 68564.023438 6
532.172036 13478.601563 1
540.054094 307252.593750 29
541.056107 27575.667969 3
542.068065 6906.168945 1
557.997697 5790.717773 1
558.020110 10054.036133 1
558.045015 32679.269531 3
558.064941 2118088.750000 201
558.077394 15342.653320 1
558.087358 31640.976563 3
558.104795 8565.333984 1
558.127214 5930.501953 1
559.067567 339898.500000 32
560.067889 40110.003906 4
572.079861 108082.023438 10
573.084221 12178.899414 1
580.046836 9361.271484 1
582.020809 7016.543945 1
626.176971 11441.177734 1
626.200655 755469.687500 72
626.227301 9712.661133 1
627.202519 142238.859375 13
628.194891 16246.092773 2
628.206790 11660.106445 1
650.160571 6314.871094 1
662.102332 221454.093750 21
663.104503 33025.898438 3
664.118652 18132.775391 2
665.122165 5980.550781 1
670.118296 10060.304688 1
682.128410 11619.627930 1
698.126516 6316.398438 1
767.127384 7203.857422 1
767.167528 11560.524414 1
767.199645 37778.656250 4
767.235780 2481959.750000 235
767.255856 22066.185547 2
767.271917 32075.417969 3
767.300025 8402.711914 1
767.340183 6529.344727 1
768.204331 11561.458984 1
768.236513 781992.437500 74
768.264675 7934.258789 1
768.276744 9961.730469 1
769.231144 78727.539063 7
769.247268 43142.851563 4
770.235786 23593.652344 2
771.234303 6461.717773 1
789.217982 34012.019531 3
790.220075 9491.895508 1
791.194645 11145.136719 1
811.149441 10393.054688 1
820.149421 7481.850586 1
821.153222 14080.511719 1
869.285871 144485.046875 14
870.293930 39397.980469 4
871.294026 8956.890625 1
905.191356 19155.371094 2
906.195527 6773.493164 1
942.186937 23279.617188 2
943.193109 6469.039063 1
1010.328492 11526.334961 1
1046.223303 46239.261719 4
1047.227803 22147.507813 2
1112.363994 11788.229492 1
1113.374013 7864.658203 1
1151.357255 56727.437500 5
1152.361730 24965.164063 2
1153.352721 12548.113281 1
1154.359809 6199.825195 1
1205.275234 7400.280273 1
1253.407968 11338.714844 1
1254.414628 9642.777344 1
1290.312361 5320.850586 1
1394.453587 6849.812500 1
//
