ACCESSION: MSBNK-Keio_Univ-KO002349
RECORD_TITLE: Amifostine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0002-0900000000-bcddc871edb434e577ae
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  75.800 29703.0 2
  80.600 14851.5 1
  83.500 19802.0 1
  84.600 19802.0 1
  95.000 64356.5 5
  96.100 24752.5 2
  97.000 19802.0 1
  99.000 64356.5 5
  101.100 29703.0 2
  104.600 49505.0 3
  105.000 202970.5 14
  105.900 74257.5 5
  106.700 24752.5 2
  109.000 64356.5 5
  112.200 19802.0 1
  114.000 341584.5 24
  117.200 29703.0 2
  118.600 19802.0 1
  120.700 29703.0 2
  122.100 74257.5 5
  123.900 49505.0 3
  130.900 69307.0 5
  133.300 19802.0 1
  135.200 103960.5 7
  137.000 54455.5 4
  139.000 237624.0 17
  140.000 54455.5 4
  142.800 19802.0 1
  147.200 158416.0 11
  151.100 39604.0 3
  151.400 14851.5 1
  152.000 34653.5 2
  164.800 34653.5 2
  170.200 44554.5 3
  172.900 14851.5 1
  180.000 49505.0 3
  182.900 29703.0 2
  197.200 64356.5 5
  198.400 14232687.5 999
  215.500 282178.5 20
//