MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009833
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009833
RECORD_TITLE: METHYL 3-OXO-4-PHENYLBUTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: METHYL 3-OXO-4-PHENYLBUTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H12O3
CH$EXACT_MASS: 192.07864
CH$SMILES: COC(=O)CC(=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
CH$LINK: INCHIKEY
DTMSEOVTDVSPDO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40375082
AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0006-8900000000-149901ee6791bf9813f3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
39 4.7 47
42 1 10
45 4.5 45
50 0.23 2
51 8.7 87
52 1.8 18
62 1.2 12
63 0.42 4
64 1.5 15
65 9.2 92
66 1.3 13
73 0.18 2
74 1.3 13
75 1.2 12
76 1.4 14
77 1.84 18
78 1.6 16
79 1.2 12
89 4.7 47
90 0.55 6
91 93.3 933
92 7.3 73
102 13.1 131
103 2.06 21
104 4.7 47
105 12.8 128
118 2.8 28
119 3.72 37
120 3.6 36
131 1.4 14
132 1 10
133 0.75 8
134 7.5 75
161 1 10
192 99.99 999
193 1.23 12
194 1.5 15
//
system version 2.2.8-SNAPSHOT