ACCESSION: MSBNK-Antwerp_Univ-METOX_P101301_F638
RECORD_TITLE: S-ADENOSYLHOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$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 769555
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$SPLASH: splash10-0019-1901000000-1ba0bbf4c58609a4d2ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0318 CH3N3+ 1 57.0321 -5.32
  58.0623 H10O3+ 1 58.0624 -3
  59.0521 H11OS+ 1 59.0525 -6.39
  61.0105 C2H5S+ 1 61.0106 -2.24
  62.0599 C2H8NO+ 2 62.06 -2.74
  65.0128 C3HN2+ 1 65.0134 -10.24
  67.0306 C3H3N2+ 1 67.0291 22.15
  85.0669 H11N3S+ 2 85.0668 1.26
  88.0206 C3H6NS+ 2 88.0215 -10.71
  90.0343 H10O3S+ 2 90.0345 -2.08
  92.0289 C3H8OS+ 2 92.029 -1.68
  94.0401 C4H4N3+ 2 94.04 1.06
  97.0277 C3H3N3O+ 3 97.0271 6.6
  99.0424 C3H5N3O+ 4 99.0427 -2.79
  102.0356 CH10O3S+ 3 102.0345 10.4
  102.086 H12N3O3+ 1 102.0873 -12.52
  109.0492 C3H9O4+ 3 109.0495 -3.02
  117.0904 C6H13O2+ 4 117.091 -5.26
  118.0277 C5H2N4+ 4 118.0274 2.96
  119.0327 C2H5N3O3+ 4 119.0325 1.18
  123.1091 CH17NO5+ 3 123.1101 -8.15
  134.0253 C2H6N4OS+ 5 134.0257 -2.93
  136.0601 C4H10NO4+ 4 136.0604 -2.57
  137.061 CH9N6S+ 6 137.0604 4.1
  148.044 C5H10NO2S+ 3 148.0427 8.94
  168.0463 C6H8N4S+ 8 168.0464 -0.56
  175.1274 C2H17N5O4+ 6 175.1275 -0.64
  186.0458 C7H10N2O2S+ 7 186.0457 0.52
  190.0525 C13H6N2+ 9 190.0525 -0.49
  199.1301 C7H15N6O+ 9 199.1302 -0.28
  202.0984 C5H18N2O4S+ 11 202.0982 1.06
  214.0604 C3H12N5O4S+ 10 214.0605 -0.37
  220.061 C11H10NO4+ 9 220.0604 2.74
  232.0584 C2H12N6O5S+ 10 232.0584 -0.39
  233.1715 C8H21N6O2+ 2 233.1721 -2.41
  250.0724 C13H8N5O+ 7 250.0723 0.17
  253.0582 C12H7N5O2+ 8 253.0594 -4.68
  265.1602 C8H21N6O4+ 3 265.1619 -6.31
  385.1263 C14H21N6O5S+ 1 385.1289 -6.72
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0318 84.6 2
  58.0623 106.5 2
  59.0521 78.5 1
  61.0105 215.3 5
  62.0599 66.5 1
  65.0128 43.7 1
  67.0306 177.6 4
  85.0669 93.4 2
  88.0206 7705.6 184
  90.0343 149.4 3
  92.0289 49.8 1
  94.0401 112.5 2
  97.0277 620 14
  99.0424 1087.2 26
  102.0356 203.7 4
  102.086 161.6 3
  109.0492 73.1 1
  117.0904 90.8 2
  118.0277 110.2 2
  119.0327 196.2 4
  123.1091 93.6 2
  134.0253 36983.8 885
  136.0601 41747.6 999
  137.061 488.6 11
  148.044 232.3 5
  168.0463 85.4 2
  175.1274 95 2
  186.0458 100.6 2
  190.0525 45.2 1
  199.1301 112 2
  202.0984 113 2
  214.0604 169.1 4
  220.061 48.2 1
  232.0584 393.8 9
  233.1715 64.5 1
  250.0724 6383.9 152
  253.0582 42 1
  265.1602 149 3
  385.1263 10744.8 257
//