ACCESSION: MSBNK-NAIST-KNA00714
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 5.468507 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.993027
MS$FOCUSED_ION: PRECURSOR_M/Z 383.11

PK$SPLASH: splash10-001i-0910000000-6da47cc70ea7d7eb41f1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  113.034546 107.824898 1
  116.071579 187.340164 3
  124.185822 149.948700 2
  126.106400 510.629761 7
  129.043701 2555.187256 35
  130.043869 76.731232 1
  131.122223 164.927200 2
  132.134125 265.217224 4
  133.993027 72754.804688 999
  142.186295 124.874649 2
  144.026566 707.593201 10
  146.903534 175.376282 2
  148.234909 38.622253 1
  154.110031 1000.469666 14
  158.013947 334.789154 5
  168.074036 89.256165 1
  170.020966 48.797855 1
  176.035339 6873.883301 94
  187.965820 19221.328125 264
  201.842499 41.957256 1
  230.385010 59.113544 1
  248.165405 14042.058594 193
  282.047089 1929.194458 26
//