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MassBank Record: KO002348

Amifostine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002348
RECORD_TITLE: Amifostine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A170

CH$NAME: Amifostine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H15N2O3PS
CH$EXACT_MASS: 214.05410
CH$SMILES: NCCCNCCSP(O)(O)=O
CH$IUPAC: InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
CH$LINK: CAS 20537-88-6
CH$LINK: KEGG C06819
CH$LINK: NIKKAJI J23.675F
CH$LINK: INCHIKEY JKOQGQFVAUAYPM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022585

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-5350b8c906608c1eb7e4
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  78.100 49505.0 2
  78.800 34653.5 1
  89.200 29703.0 1
  93.400 39604.0 1
  101.900 74257.5 3
  105.100 450495.5 16
  109.100 29703.0 1
  114.400 366337.0 13
  115.200 44554.5 2
  120.900 44554.5 2
  121.600 59406.0 2
  123.100 148515.0 5
  127.300 123762.5 4
  129.900 29703.0 1
  130.800 74257.5 3
  133.100 99010.0 3
  134.800 64356.5 2
  135.300 44554.5 2
  137.400 44554.5 2
  139.100 396040.0 14
  139.800 79208.0 3
  143.200 69307.0 2
  147.300 163366.5 6
  151.400 19802.0 1
  153.200 128713.0 5
  155.300 44554.5 2
  165.200 247525.0 9
  179.200 44554.5 2
  179.800 29703.0 1
  182.200 54455.5 2
  183.400 247525.0 9
  197.300 668317.5 23
  198.400 28435672.0 999
  200.800 34653.5 1
  215.000 1811883.0 64
//

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