MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003104
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003104
RECORD_TITLE: MEPHENOXALONE TREPIDONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: MEPHENOXALONE TREPIDONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13NO4
CH$EXACT_MASS: 223.08446
CH$SMILES: COc(c2)c(ccc2)OCC(C1)OC(=O)N1
CH$IUPAC: InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)
CH$LINK: INCHIKEY
ZMNSRFNUONFLSP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9023255
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00di-8910000000-e3415068da48afc84e9d
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
38 2.9 29
39 7.3 73
40 2 20
41 0.88 9
42 7.1 71
43 5.9 59
44 5.2 52
45 0.12 1
50 4.8 48
51 8.9 89
52 12.9 129
53 0.43 4
54 2.9 29
55 4.3 43
56 8.9 89
57 0.05 1
58 3.2 32
62 1.7 17
63 5.1 51
64 0.53 5
65 9.5 95
66 1.8 18
67 3.1 31
68 0.05 1
69 2.7 27
70 3 30
71 2.1 21
72 0.04 0
74 1.6 16
75 1.2 12
76 1.9 19
77 2.09 21
78 3.9 39
79 3.6 36
80 4.5 45
81 1.04 10
82 1.7 17
83 1 10
86 2.1 21
91 0.17 2
92 6.6 66
93 3.7 37
94 2.1 21
95 1.29 13
96 2.5 25
97 1.4 14
98 1 10
99 0.01 0
100 3.2 32
107 2.5 25
108 3.6 36
109 4.06 41
110 4.5 45
111 1.6 16
121 4.4 44
122 1.59 16
123 14.5 145
124 99.99 999
125 9.5 95
126 0.17 2
135 1.9 19
136 0.1 1
137 8.3 83
138 0.52 5
139 1.2 12
148 2 20
149 1.9 19
223 6.94 69
224 9.9 99
225 1.9 19
//