MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006368
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006368
RECORD_TITLE: (4AS,5S)-(+)-1,4ABETA-DIMETHYL-5BETA((P-BROMOBENZOYL)OXY)-4,4A,5,6,7,8-HEXAHYDRONAPHTHALEN-2(3H)-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: (4AS,5S)-(+)-1,4ABETA-DIMETHYL-5BETA((P-BROMOBENZOYL)OXY)-4,4A,5,6,7,8-HEXAHYDRONAPHTHALEN-2(3H)-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21BrO3
CH$EXACT_MASS: 376.06741
CH$SMILES: Brc(c3)ccc(c3)C(=O)OC([H])(C2)C(C)(C1)C(CC2)=C(C)C(=O)C1
CH$IUPAC: InChI=1S/C19H21BrO3/c1-12-15-4-3-5-17(19(15,2)11-10-16(12)21)23-18(22)13-6-8-14(20)9-7-13/h6-9,17H,3-5,10-11H2,1-2H3/t17-,19-/m0/s1
CH$LINK: INCHIKEY
VLZZWVVPCSKXNE-HKUYNNGSSA-N
AC$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: splash10-001r-1900000000-9a18b74a6bf628a5c820
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
27 1.21 12
39 1.8 18
41 3.64 36
50 2.43 24
51 1.07 11
53 1.91 19
55 2.67 27
65 1.32 13
67 1.53 15
75 3.22 32
76 7 70
77 4.04 40
79 3.4 34
91 4.31 43
93 2.72 27
104 5.38 54
105 4.41 44
107 1.13 11
118 11.12 111
119 3.75 38
120 1.04 10
121 1.08 11
132 7.05 71
133 3.75 38
134 1.98 20
147 1.26 13
148 1.65 17
155 9.73 97
156 1.05 11
157 10.04 100
158 3.48 35
161 2.35 24
176 22.37 224
177 2.95 30
183 99.99 999
184 8.12 81
185 99.15 992
186 7.89 79
202 1.12 11
376 5.82 58
377 1.65 17
378 5.61 56
379 1.53 15
//
system version 2.2.8-SNAPSHOT