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MassBank Record: KO002351

Amifostine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002351
RECORD_TITLE: Amifostine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-05nb-9200000000-ef847b9b156a08e7fa17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.100 143564.5 408
  55.300 272277.5 774
  57.000 158416.0 450
  60.600 24752.5 70
  67.100 59406.0 169
  69.200 351485.5 999
  70.900 69307.0 197
  71.900 118812.0 338
  79.000 89109.0 253
  79.800 24752.5 70
  81.400 133663.5 380
  83.100 267327.0 760
  84.100 19802.0 56
  86.000 89109.0 253
  92.800 118812.0 338
  94.900 143564.5 408
  96.300 123762.5 352
  97.100 183168.5 521
  99.900 84158.5 239
  104.900 84158.5 239
  105.900 89109.0 253
  107.200 84158.5 239
  109.600 39604.0 113
  110.000 24752.5 70
  113.900 49505.0 141
  115.900 9901.0 28
  117.000 14851.5 42
  118.900 14851.5 42
  120.900 44554.5 127
  122.900 19802.0 56
  147.400 39604.0 113
  198.100 282178.5 802
//

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