MassBank Record: MSBNK-Keio_Univ-KO002350
ACCESSION: MSBNK-Keio_Univ-KO002350
RECORD_TITLE: Amifostine; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-2900000000-58ff84f991edcac36e7d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.200 54455.5 8
57.100 54455.5 8
66.800 34653.5 5
69.200 158416.0 24
69.400 44554.5 7
70.900 118812.0 18
72.100 64356.5 10
79.000 49505.0 8
81.200 163366.5 25
83.000 460396.5 71
84.900 74257.5 11
86.100 54455.5 8
87.900 14851.5 2
92.800 74257.5 11
93.300 34653.5 5
94.900 222772.5 34
96.200 188119.0 29
97.100 267327.0 41
98.700 19802.0 3
100.100 128713.0 20
102.900 24752.5 4
104.200 14851.5 2
105.900 108911.0 17
107.200 118812.0 18
111.200 74257.5 11
113.800 198020.0 31
118.800 34653.5 5
120.500 39604.0 6
120.900 168317.0 26
123.400 44554.5 7
124.000 49505.0 8
125.800 29703.0 5
135.200 24752.5 4
137.300 19802.0 3
139.500 118812.0 18
142.200 24752.5 4
147.100 69307.0 11
155.500 14851.5 2
198.400 6485155.0 999
//
system version 2.2.6-SNAPSHOT