MassBank Record: MSBNK-Keio_Univ-KO002351
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT