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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006368

(4AS,5S)-(+)-1,4ABETA-DIMETHYL-5BETA((P-BROMOBENZOYL)OXY)-4,4A,5,6,7,8-HEXAHYDRONAPHTHALEN-2(3H)-ONE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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