MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011482
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011482
RECORD_TITLE: BENZYL 5-ETHOXYMETHYL-4-ETHYL-3-METHYL-2-CARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: BENZYL 5-ETHOXYMETHYL-4-ETHYL-3-METHYL-2-CARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.16779
CH$SMILES: CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)COCC
CH$IUPAC: InChI=1S/C18H23NO3/c1-4-15-13(3)17(19-16(15)12-21-5-2)18(20)22-11-14-9-7-6-8-10-14/h6-10,19H,4-5,11-12H2,1-3H3
CH$LINK: INCHIKEY
NAHUUKINEAKKQM-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0f6x-9422000000-78c416f234986cfb0528
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
36 2.6 26
39 6.27 63
40 3.06 31
41 8.04 80
42 2.8 28
43 6.6 66
44 6.11 61
45 1.34 13
51 3.05 31
52 1.7 17
53 3.52 35
54 1.36 14
55 3.28 33
56 3.17 32
57 6.42 64
63 1.66 17
65 13.78 138
66 2.49 25
67 2.43 24
69 2.03 20
71 1.59 16
77 8.88 89
78 2.49 25
79 6.39 64
80 1.6 16
81 1.59 16
82 1.17 12
83 3.23 32
85 1.88 19
89 2.18 22
90 2.05 21
91 99.99 999
92 13.82 138
93 3.76 38
94 3.44 34
95 1.43 14
97 1.09 11
104 2.5 25
105 2.62 26
106 3.22 32
107 2.47 25
108 1.64 16
118 1.46 15
119 1.63 16
120 5.84 58
121 8.98 90
122 8.56 86
123 1.3 13
134 1.48 15
136 1.33 13
138 1.66 17
146 2.11 21
147 1.39 14
148 6.62 66
149 4.63 46
150 1.18 12
151 1.12 11
162 2.29 23
164 9.45 95
165 1.51 15
166 6.58 66
167 12.92 129
168 1.48 15
180 2.72 27
182 1.38 14
194 5.17 52
195 1 10
210 11.04 110
211 1.58 16
212 2.23 22
238 1.19 12
240 1.03 10
242 3.29 33
254 2.22 22
255 3.31 33
256 36.69 367
257 6.59 66
271 3.68 37
272 5.03 50
300 1.23 12
301 60.13 601
302 12.38 124
303 1.63 16
//
system version 2.2.8-SNAPSHOT