MassBank Record: MSBNK-Keio_Univ-KO002812
ACCESSION: MSBNK-Keio_Univ-KO002812
RECORD_TITLE: Dyphylline; 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 D183
CH$NAME: Dyphylline
CH$NAME: Diprophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14N4O4
CH$EXACT_MASS: 254.10150
CH$SMILES: OCC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
CH$LINK: CAS
479-18-5
CH$LINK: KEGG
C07819
CH$LINK: NIKKAJI
J2.054K
CH$LINK: PUBCHEM
SID:10021
CH$LINK: INCHIKEY
KSCFJBIXMNOVSH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6022975
AC$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$FOCUSED_ION: PRECURSOR_M/Z 255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0390000000-b965183e8f0f1617c518
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
83.200 29703.0 1
86.200 455446.0 11
94.700 14851.5 1
96.100 39604.0 1
99.000 34653.5 1
102.400 19802.0 1
104.000 69307.0 2
104.900 69307.0 2
106.000 59406.0 1
111.300 14851.5 1
114.800 24752.5 1
124.200 613862.0 15
131.900 643565.0 15
134.200 94059.5 2
136.000 430693.5 10
136.800 24752.5 1
141.100 465347.0 11
143.400 158416.0 4
152.300 311881.5 8
162.200 356436.0 9
170.400 386139.0 9
176.300 29703.0 1
180.400 2009903.0 48
181.200 13539617.5 326
182.500 54455.5 1
192.500 118812.0 3
193.400 1039605.0 25
195.200 39604.0 1
196.200 44554.5 1
198.400 2193071.5 53
202.400 24752.5 1
205.500 24752.5 1
207.500 212871.5 5
211.300 44554.5 1
216.200 242574.5 6
219.500 2856438.5 69
237.400 10861397.0 261
237.700 128713.0 3
255.300 41500041.5 999
//