MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007155
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007155
RECORD_TITLE: CUMINYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: CUMINYL ACETATE
CH$NAME: P-ISOPROPYLBENZYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2
CH$EXACT_MASS: 192.11503
CH$SMILES: CC(=O)OCc(c1)ccc(C(C)C)c1
CH$IUPAC: InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
CH$LINK: INCHIKEY
QBCRVYRADYXNOW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0052259
AC$INSTRUMENT: HITACHI M-80B
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: splash10-052f-4900000000-b17cacf429d93acca805
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
15 4.42 44
27 5.12 51
29 1.52 15
39 7.08 71
41 8.59 86
42 1.52 15
43 89.03 890
44 1.88 19
50 2.13 21
51 5.76 58
52 1.62 16
53 2.03 20
57 1.02 10
58 1.19 12
63 3.52 35
64 1.53 15
65 6 60
71 3.9 39
75 1.29 13
76 1.49 15
77 14.75 148
78 4.98 50
79 16.58 166
80 1.29 13
89 4.55 46
90 2.37 24
91 34.71 347
92 3.27 33
93 3.38 34
102 2.25 23
103 6.83 68
104 4.55 46
105 20.64 206
106 2.04 20
107 99.99 999
108 6.11 61
115 18.54 185
116 5.01 50
117 71.92 719
118 16.36 164
119 6.88 69
128 1.02 10
129 1.37 14
131 10.37 104
132 19.65 197
133 33.27 333
134 4.63 46
135 11.74 117
136 1.77 18
149 17.03 170
150 40.58 406
151 4.05 41
177 50.01 500
178 4.92 49
192 56.1 561
193 6.44 64
//