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MassBank Record: KNA00626

S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z:383.11; NEG

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00626
RECORD_TITLE: S-Adenosyl-L-homocysteine; LC-ESI-ITFT; MS2; m/z:383.11; 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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 5.479308 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.957504
MS$FOCUSED_ION: PRECURSOR_M/Z 383.11

PK$SPLASH: splash10-001i-0910000000-5896502e31d66786e12a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  113.067284 65.353081 1
  116.079239 135.030518 2
  126.055504 291.735901 5
  129.004822 1972.712036 36
  129.933289 35.627388 1
  131.074371 216.083557 4
  132.085678 202.586349 4
  133.957504 55220.917969 999
  142.040161 157.996460 3
  144.072800 461.480896 8
  146.930817 207.689911 4
  148.167236 33.096596 1
  154.029510 707.418152 13
  158.092499 91.554878 2
  167.940704 50.055210 1
  169.987061 40.783867 1
  176.017639 5128.876953 93
  188.023651 13557.532227 245
  230.038086 87.072632 2
  248.105927 12000.870117 217
  282.064301 1407.816284 25
//

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