MassBank Record: JP012127



 O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP012127
RECORD_TITLE: O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: HISAHIRO HAGIWARAINSTITUTE FOR CHEMICAL REACTION SCIENCE TOHOKU UNIV., INSTITUTE FOR CHEMICAL REACTION SCIENCE TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H22N2O4S CH$EXACT_MASS: 350.13003 CH$SMILES: COC(=O)C(C(C)1)C(C2OC(=S)n(c3)cnc3)C(CCC2)C(=O)C1 CH$IUPAC: InChI=1S/C17H22N2O4S/c1-10-8-12(20)11-4-3-5-13(15(11)14(10)16(21)22-2)23-17(24)19-7-6-18-9-19/h6-7,9-11,13-15H,3-5,8H2,1-2H3 CH$LINK: INCHIKEY GVLJXHPXDBXDJW-UHFFFAOYSA-N
AC$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: splash10-0229-8940000000-f924079ef8ad3b30109f PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 27 4.82 48 29 3.56 36 39 6.51 65 40 6.74 67 41 21.12 211 42 3.17 32 43 4.45 45 53 7.7 77 55 13.35 134 59 7.71 77 60 5.25 53 65 4.06 41 67 15.51 155 68 15.69 157 69 49.78 498 77 10.69 107 79 20.7 207 80 4.72 47 81 25.63 256 82 3.97 40 84 5.85 59 91 14.38 144 92 3.02 30 93 18.88 189 94 3.72 37 95 6.33 63 97 3.13 31 105 6.06 61 107 10.21 102 109 3.22 32 111 5.81 58 115 5.32 53 119 7.67 77 120 3.49 35 121 44.55 446 122 9.97 100 129 14.88 149 131 3.11 31 133 3.8 38 135 23.39 234 136 3.25 33 145 20.8 208 146 3.24 32 147 5.67 57 149 3.21 32 162 9.18 92 163 99.99 999 164 14.9 149 191 13.22 132 195 3.28 33 222 63.53 635 223 89.13 891 224 14.86 149 319 3.35 34 //

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