MassBank Record: CB000439



 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000439
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: 1alpha-Hydroxy-1-desoxotamirin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H20O4 CH$EXACT_MASS: 264.32425 CH$SMILES: C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@@H](O)C12 CH$IUPAC: InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14?/m1/s1 CH$LINK: CAS 3162-56-9 CH$LINK: PUBCHEM CID:8168554 CH$LINK: INCHIKEY KNEQPJSDSYNUHP-LPQMCWESSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0691020000-645279653afd50cafdf9 PK$NUM_PEAK: 596 PK$PEAK: m/z int. rel.int. 100.8000 110127.8125 207 100.9000 80845.7188 152 101.0000 126349.0000 238 101.1000 64124.5508 120 101.2000 58284.1211 109 104.5000 16721.1934 30 104.6000 46243.2930 86 104.7000 50243.5820 94 104.8000 59684.2539 111 104.9000 57244.0898 107 105.0000 69324.9531 130 105.1000 62644.4727 117 105.2000 66924.7734 125 105.3000 52523.7383 98 105.4000 45463.2422 85 105.5000 32482.3145 60 106.5000 24401.7422 45 106.6000 32402.3145 60 106.7000 38802.7656 72 106.8000 36162.5820 67 106.9000 38982.7813 72 107.0000 53483.8203 100 107.1000 51063.6602 95 107.2000 42583.0352 79 107.3000 42283.0156 79 107.4000 27161.9375 50 107.5000 16381.1660 30 108.7000 15241.0908 27 108.8000 16081.1504 29 109.0000 13800.9844 25 109.2000 15361.0977 28 114.0000 17201.2246 31 114.2000 23001.6445 42 114.6000 18041.2891 33 114.7000 13000.9307 23 114.8000 21661.5488 39 114.9000 16721.1934 30 115.0000 18181.2988 33 115.1000 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