ACCESSION: MSBNK-NAIST-KNA00228
RECORD_TITLE: S-Adenosyl-L-homocysteine; 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] 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 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 5.487977 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 193.068115

PK$SPLASH: splash10-0006-0943000000-5c41b71e6bbadf09611b
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  112.029773 80255.210938 1
  112.047469 64802.578125 1
  112.048365 127860.968750 1
  112.049038 133698.421875 1
  112.050382 13076660.000000 123
  112.051502 250012.062500 2
  112.052174 178903.937500 2
  112.070996 81074.726563 1
  113.053577 238397.359375 2
  123.055085 1478492.000000 14
  134.022846 74441.156250 1
  134.026655 409342.000000 4
  136.057619 77911.375000 1
  136.061516 2228442.500000 21
  137.045596 104105.054688 1
  158.002552 93065.242188 1
  170.054391 58797.062500 1
  170.057323 82694.914063 1
  170.059836 75952.187500 1
  170.061512 64693.695313 1
  170.062768 71059.992188 1
  170.065282 7821775.000000 73
  170.069052 95947.617188 1
  170.564040 102939.609375 1
  170.566985 991663.187500 9
  171.063305 202872.843750 2
  171.149125 478949.218750 4
  174.127584 283370.312500 3
  182.985731 83484.304688 1
  184.555010 207638.125000 2
  187.127027 72940.929688 1
  192.291904 82840.203125 1
  192.804140 101076.046875 1
  192.928090 141896.687500 1
  192.980235 124507.250000 1
  193.016192 59674.339844 1
  193.021764 531213.312500 5
  193.026323 63802.500000 1
  193.045067 99484.867188 1
  193.047600 61966.789063 1
  193.048613 67664.437500 1
  193.050133 145235.906250 1
  193.052160 140869.515625 1
  193.054693 224843.906250 2
  193.057226 276979.781250 3
  193.059253 310541.406250 3
  193.061280 280506.843750 3
  193.063306 1034443.500000 10
  193.064826 1043727.062500 10
  193.067867 106383968.000000 999
  193.072427 1271023.875000 12
  193.074961 293172.656250 3
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  193.081042 281521.781250 3
  193.083069 172079.015625 2
  193.085096 114354.640625 1
  193.087123 82308.007813 1
  193.088137 76329.382813 1
  193.090164 75814.101563 1
  193.091684 68849.265625 1
  193.093205 70487.882813 1
  193.114999 525578.375000 5
  193.156065 108292.921875 1
  193.208302 157478.234375 1
  193.332642 107528.531250 1
  193.522174 88453.289063 1
  193.564386 181245.484375 2
  193.565912 183755.656250 2
  193.568964 20194788.000000 190
  193.571508 287771.875000 3
  193.573034 206666.531250 2
  193.576086 53441.945313 1
  193.577612 63337.492188 1
  193.615772 96990.789063 1
  193.849045 88652.218750 1
  194.065888 4242758.000000 40
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  194.566778 331326.312500 3
  195.119536 58821.367188 1
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  243.967875 68349.320313 1
  244.026907 320595.343750 3
  244.060032 62538.382813 1
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  244.070115 94589.117188 1
  244.073716 130507.906250 1
  244.077317 171226.515625 2
  244.079478 180429.984375 2
  244.081639 140046.093750 1
  244.083079 160000.921875 2
  244.085960 624702.187500 6
  244.088121 643485.625000 6
  244.092443 71123040.000000 668
  244.098926 742376.875000 7
  244.102528 185188.750000 2
  244.105410 237443.671875 2
  244.109011 108119.265625 1
  244.111173 169845.000000 2
  244.114054 92321.953125 1
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  244.292095 93389.421875 1
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  245.096056 6886125.000000 65
  245.101854 60992.664063 1
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  333.568164 73087.453125 1
  384.997253 195830.515625 2
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  385.097153 104525.335938 1
  385.101435 113459.929688 1
  385.105718 90678.289063 1
  385.108573 102318.484375 1
  385.115710 376814.937500 4
  385.119993 396440.750000 4
  385.128558 55976952.000000 526
  385.135696 544031.375000 5
  385.139979 481570.750000 5
  385.147118 118333.625000 1
  385.152828 144784.875000 1
  385.161395 80528.882813 1
  385.164250 101487.804688 1
  385.169962 58376.957031 1
  385.259930 190707.015625 2
  386.118356 83576.062500 1
  386.131254 8621389.000000 81
  386.138420 76223.328125 1
  386.142720 75727.125000 1
  387.123484 1785468.875000 17
  387.133555 326449.625000 3
  388.125321 111464.492188 1
  391.282894 472852.968750 4
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  414.233238 67056.937500 1
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  487.178362 12754162.000000 120
  487.194611 104644.273438 1
  488.181230 2064128.500000 19
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  560.077597 904059.375000 8
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  574.092695 94877.953125 1
  628.212490 1600434.875000 15
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  1328.325009 88623.000000 1
//