MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010400
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010400
RECORD_TITLE: (3,4-DIMETHOXYPHENYL)PROPIONIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: (3,4-DIMETHOXYPHENYL)PROPIONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O4
CH$EXACT_MASS: 210.08921
CH$SMILES: COc(c1)c(OC)cc(CCC(O)=O)c1
CH$IUPAC: InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
CH$LINK: INCHIKEY
LHHKQWQTBCTDQM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70175294
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0abc-9300000000-657f131f9c932b264cc5
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
39 2.7 27
40 3.5 35
41 26.4 264
42 2.59 26
43 99.99 999
44 18.3 183
45 22.9 229
46 0.27 3
53 2.1 21
54 3.6 36
55 42.1 421
56 4.55 46
57 54.5 545
58 48.7 487
59 13 130
60 4.51 45
61 4 40
65 1.6 16
66 1.3 13
67 1.17 12
68 9.2 92
69 32.2 322
70 28.6 286
71 4.02 40
72 11.1 111
73 20.7 207
74 7.1 71
77 0.32 3
78 1.8 18
79 2.7 27
80 2.6 26
81 1.34 13
82 10.8 108
83 17.9 179
84 17.5 175
85 2.37 24
86 4.5 45
87 5.4 54
88 1.8 18
91 0.67 7
92 2.7 27
93 2.5 25
94 2.6 26
95 1.34 13
96 8 80
97 11.6 116
98 9.8 98
99 1.34 13
100 3.6 36
101 3.1 31
103 2.1 21
104 0.13 1
105 4 40
106 2.7 27
107 4.2 42
108 0.31 3
109 5.8 58
110 5.4 54
111 6 60
112 0.5 5
113 4.5 45
114 2.9 29
119 3.6 36
120 0.18 2
121 64.4 644
122 6.3 63
123 4.4 44
124 0.22 2
125 3.2 32
126 2.1 21
127 1.8 18
128 0.16 2
129 1.4 14
131 2.7 27
133 1.8 18
134 1.7 17
135 8.6 86
137 2.3 23
138 2.1 21
139 0.18 2
140 1.4 14
141 4.6 46
142 1.6 16
149 1.25 13
150 2.7 27
151 53.7 537
152 6.3 63
180 1.16 12
181 2.2 22
194 11.6 116
195 2 20
210 2.79 28
211 4.5 45
212 1.1 11
//
system version 2.2.6-SNAPSHOT