MassBank Record: MSBNK-Keio_Univ-KO002814
ACCESSION: MSBNK-Keio_Univ-KO002814
RECORD_TITLE: Dyphylline; 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 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 255
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0089-3900000000-e0a54464bc16e628c820
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
42.100 94059.5 10
43.000 24752.5 3
44.900 74257.5 8
45.900 133663.5 14
56.400 39604.0 4
57.300 1435645.0 152
58.300 34653.5 4
66.100 118812.0 13
68.200 39604.0 4
69.100 549505.5 58
70.000 29703.0 3
73.500 44554.5 5
74.900 54455.5 6
77.900 113861.5 12
78.400 34653.5 4
80.300 49505.0 5
81.100 292079.5 31
82.400 59406.0 6
83.200 133663.5 14
84.200 3792083.0 402
86.100 579208.5 61
87.300 178218.0 19
91.400 29703.0 3
92.400 44554.5 5
93.300 509901.5 54
94.900 133663.5 14
95.900 1856437.5 197
98.300 34653.5 4
98.900 287129.0 30
102.000 2222774.5 236
105.000 69307.0 7
106.100 247525.0 26
107.000 1049506.0 111
108.100 579208.5 61
109.200 341584.5 36
110.300 470297.5 50
111.000 39604.0 4
112.200 84158.5 9
118.000 29703.0 3
120.200 391089.5 41
122.100 103960.5 11
124.200 9415851.0 999
125.200 460396.5 49
133.500 29703.0 3
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198.300 69307.0 7
207.300 89109.0 9
216.500 14851.5 2
219.200 128713.0 14
255.100 19802.0 2
//
system version 2.2.6-SNAPSHOT