ACCESSION: MSBNK-Antwerp_Univ-METOX_P101301_FB57
RECORD_TITLE: S-ADENOSYLHOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1013

CH$NAME: S-ADENOSYLHOMOCYSTEINE
CH$NAME: S-adenosyl-L-homocysteine
CH$NAME: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₄H₂₀N₆O₅S
CH$EXACT_MASS: 384.1216
CH$SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O
CH$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 57856
CH$LINK: KEGG C00021
CH$LINK: PUBCHEM CID:439155
CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N
CH$LINK: CHEMSPIDER 388301
CH$LINK: COMPTOX DTXSID30895860

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 385.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 409701
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-000i-9800000000-f026c0bc58b20981f923
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0493 C2H6N+ 1 44.0495 -3.42
  56.0478 H8O3+ 1 56.0468 17.45
  61.0086 C5H+ 1 61.0073 22.39
  62.0049 CH4NS+ 1 62.0059 -16.45
  65.0157 H5N2S+ 1 65.0168 -16.41
  67.029 C3H3N2+ 1 67.0291 -1.49
  69.0312 C2H3N3+ 1 69.0321 -13.72
  74.0236 C2H4NO2+ 2 74.0237 -0.41
  76.0208 C2H6NS+ 1 76.0215 -9.24
  79.0528 C6H7+ 1 79.0542 -18.58
  81.0676 CH9N2O2+ 1 81.0659 21.89
  84.0843 C2H14NS+ 1 84.0841 1.23
  88.0202 H8O3S+ 3 88.0189 14.79
  89.1159 H15N3O2+ 2 89.1159 -0.08
  90.0354 H10O3S+ 3 90.0345 9.27
  92.022 CH4N2O3+ 2 92.0216 4.34
  94.038 CH6N2O3+ 2 94.0373 7.08
  96.0775 C3H12O3+ 2 96.0781 -6.2
  97.0279 C5H5O2+ 3 97.0284 -5.7
  98.055 H8N3O3+ 2 98.056 -10.32
  99.0321 C4H5NO2+ 2 99.0315 6.35
  101.0223 C2H3N3O2+ 3 101.022 2.93
  102.0334 C7H4N+ 3 102.0338 -3.76
  102.09 C3H10N4+ 3 102.09 0.39
  103.1413 H17N5O+ 2 103.1428 -14.41
  105.0663 C3H9N2O2+ 2 105.0659 3.8
  109.0446 C2H9N2OS+ 1 109.043 14.89
  119.0326 C2H5N3O3+ 4 119.0325 0.79
  134.0247 CH10O5S+ 5 134.0243 2.71
  136.0592 C2H8N4O3+ 3 136.0591 0.65
  139.0266 C6H5NO3+ 5 139.0264 1.75
  144.9992 C2HN4O4+ 3 144.9992 -0.18
  152.0596 C2H10N5OS+ 6 152.0601 -3.01
  160.0627 CH12N4O3S+ 8 160.0625 1.35
  161.0353 C2H11NO5S+ 8 161.0352 0.47
  172.0356 C5H6N3O4+ 8 172.0353 1.82
  178.0694 C4H10N4O4+ 8 178.0697 -1.18
  180.9681 CHN4O5S+ 2 180.9662 10.66
  186.0701 C7H12N3OS+ 8 186.0696 2.68
  202.0903 C9H16NO2S+ 7 202.0896 3.55
  204.0694 C8H14NO3S+ 8 204.0689 2.35
  212.052 C13H10NS+ 8 212.0528 -4.19
  289.9688 C14N3O3S+ 2 289.9655 11.52
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  44.0493 212.9 7
  56.0478 216.6 8
  61.0086 484.9 18
  62.0049 115.6 4
  65.0157 103.1 3
  67.029 74.5 2
  69.0312 114.4 4
  74.0236 46.1 1
  76.0208 69.3 2
  79.0528 59.2 2
  81.0676 297.7 11
  84.0843 126 4
  88.0202 26820.3 999
  89.1159 73.7 2
  90.0354 140.1 5
  92.022 273 10
  94.038 333.1 12
  96.0775 39 1
  97.0279 265.5 9
  98.055 204.4 7
  99.0321 48.8 1
  101.0223 34.6 1
  102.0334 49.7 1
  102.09 367.1 13
  103.1413 34.6 1
  105.0663 27.1 1
  109.0446 124.4 4
  119.0326 2615 97
  134.0247 4650.9 173
  136.0592 19665.2 732
  139.0266 40 1
  144.9992 40.4 1
  152.0596 99 3
  160.0627 36.1 1
  161.0353 67.8 2
  172.0356 150.7 5
  178.0694 35.3 1
  180.9681 35.2 1
  186.0701 69.7 2
  202.0903 90.6 3
  204.0694 146.8 5
  212.052 45.2 1
  289.9688 40 1
//