ACCESSION: MSBNK-Antwerp_Univ-METOX_P101338_9EE2
RECORD_TITLE: S-ADENOSYLHOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 385.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 407.1108
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 71381
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$SPLASH: splash10-0bt9-1917000000-f85bf33d22ea993cb86e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0224 HN5+ 2 71.0226 -3.7
  81.0181 CH5O4+ 2 81.0182 -1.1
  89.1392 H17N4O+ 2 89.1397 -5.35
  90.0099 C6H2O+ 3 90.01 -1.78
  90.0473 C7H6+ 1 90.0464 9.78
  106.1407 H18N4O2+ 1 106.1424 -16.6
  110.9882 C3HN3S+ 3 110.9886 -3.01
  124.0339 C7H8S+ 3 124.0341 -1.64
  128.9956 H5N2O4S+ 4 128.9965 -6.84
  136.0599 C4H10NO4+ 4 136.0604 -4.19
  138.0262 H4N5O4+ 4 138.0258 3.14
  138.0655 C4H6N6+ 7 138.0648 4.76
  156.0038 C4H2N3O4+ 6 156.004 -0.97
  158.0394 C7H10O2S+ 5 158.0396 -1.37
  158.1331 C4H20N3OS+ 3 158.1322 6.1
  169.1116 C4H17N4OS+ 6 169.1118 -0.67
  185.1133 C5H17N2O5+ 9 185.1132 0.56
  207.1171 C8H19N2O2S+ 8 207.1162 4.37
  207.1757 C12H21N3+ 1 207.173 13.03
  215.9546 C10O4S+ 2 215.9512 15.91
  224.1265 C10H16N4O2+ 8 224.1268 -1.34
  225.1747 C11H21N4O+ 1 225.171 16.6
  239.0828 C8H17NO5S+ 9 239.0822 2.73
  254.0374 C11H6N6S+ 9 254.0369 2
  254.1207 C13H20NO2S+ 8 254.1209 -0.84
  263.0172 C8H3N6O5+ 8 263.0159 4.65
  272.0282 C10H4N6O4+ 6 272.0289 -2.4
  305.0828 C14H15N3O3S+ 5 305.0829 -0.28
  313.0253 C13H7N5O3S+ 2 313.0264 -3.62
  330.0764 C10H14N6O5S+ 3 330.0741 7.03
  330.9977 C12H5N5O5S+ 1 331.0006 -8.67
  346.078 C14H14N6O3S+ 1 346.0843 -18.07
  352.0519 C12H12N6O5S+ 1 352.0584 -18.47
  362.0825 C14H14N6O4S+ 1 362.0792 9.13
  363.0942 C14H15N6O4S+ 1 363.087 19.91
  364.9726 C14HN6O5S+ 1 364.9724 0.58
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  71.0224 12.1 14
  81.0181 82.5 95
  89.1392 12.6 14
  90.0099 46.1 53
  90.0473 6 7
  106.1407 14 16
  110.9882 11.6 13
  124.0339 25 29
  128.9956 48.2 56
  136.0599 98.8 114
  138.0262 11.2 13
  138.0655 2.1 2
  156.0038 125 145
  158.0394 828.2 963
  158.1331 46.2 53
  169.1116 15.1 17
  185.1133 75.8 88
  207.1171 29.6 34
  207.1757 4.4 5
  215.9546 9.2 10
  224.1265 3 3
  225.1747 8 9
  239.0828 6.1 7
  254.0374 47.5 55
  254.1207 4 4
  263.0172 2.1 2
  272.0282 46 53
  305.0828 29 33
  313.0253 4 4
  330.0764 8 9
  330.9977 25.4 29
  346.078 11 12
  352.0519 13.2 15
  362.0825 859 999
  363.0942 62.1 72
  364.9726 6.4 7
//