MassBank Record: NGA00224



 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00224
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ufr-1590000000-956d62366c42fa4be393 PK$NUM_PEAK: 214 PK$PEAK: m/z int. rel.int. 80.4 2.11 2 80.5 3.3 3 80.6 4.68 4 80.7 6.48 6 80.8 9.2 9 80.9 12.65 12 81.0 15.34 15 81.1 15.53 15 81.2 12.78 12 81.3 8.27 8 81.4 3.91 3 92.5 3.39 3 92.6 4.83 4 92.7 7.08 7 92.8 9.38 9 92.9 10.3 10 93.0 9.35 9 93.1 7.4 7 93.2 5.36 5 93.3 3.45 3 94.6 1.95 1 94.7 3.77 3 94.8 6.18 6 94.9 7.81 7 95.0 7.32 7 95.1 5.03 5 96.6 3.73 3 96.7 5.6 5 96.8 8.53 8 96.9 10.67 10 97.0 10.21 10 97.1 7.18 7 97.2 3.49 3 106.8 5.4 5 106.9 7.18 7 107.0 8.91 8 107.1 9.7 9 107.2 8.68 8 107.3 5.94 5 107.4 2.89 2 122.4 0.61 0 122.5 2.65 2 122.6 7.99 7 122.7 15.09 15 122.8 20.03 20 122.9 20.01 19 123.0 16.33 16 123.1 12.86 12 123.2 11.78 11 123.3 11.64 11 123.4 9.85 9 123.5 6.03 6 123.6 2.21 2 132.4 2.18 2 132.5 3.03 3 132.6 6.28 6 132.7 13.65 13 132.8 23.31 23 132.9 30.33 30 133.0 32.63 32 133.1 33.5 33 133.2 35.03 34 133.3 32.92 32 133.4 23.09 23 133.5 9.61 9 133.6 1.01 1 142.4 1.63 1 142.5 3.87 3 142.6 7.0 6 142.7 9.46 9 142.8 10.09 10 142.9 9.84 9 143.0 10.77 10 143.1 12.89 12 143.2 13.47 13 143.3 10.49 10 143.4 5.4 5 143.5 1.37 1 150.5 1.99 1 150.6 3.88 3 150.7 8.02 8 150.8 14.76 14 150.9 21.99 21 151.0 26.75 26 151.1 28.55 28 151.2 28.54 28 151.3 26.18 26 151.4 19.85 19 151.5 10.81 10 151.6 3.32 3 158.7 2.49 2 158.8 4.31 4 158.9 6.3 6 159.0 7.51 7 159.1 7.24 7 159.2 5.6 5 159.3 3.34 3 172.5 0.85 0 172.6 2.86 2 172.7 7.51 7 172.8 14.51 14 172.9 21.18 21 173.0 23.8 23 173.1 20.98 20 173.2 14.87 14 173.3 8.62 8 173.4 4.12 4 182.4 2.56 2 182.5 3.41 3 182.6 5.88 5 182.7 12.26 12 182.8 21.54 21 182.9 30.28 30 183.0 36.54 36 183.1 39.71 39 183.2 37.41 37 183.3 27.73 27 183.4 14.17 14 183.5 3.66 3 186.9 4.47 4 187.0 5.97 5 187.1 7.43 7 187.2 8.17 8 187.3 7.65 7 187.4 5.74 5 187.5 3.17 3 188.6 2.23 2 188.7 4.68 4 188.8 6.69 6 188.9 6.8 6 189.0 5.19 5 189.1 3.37 3 200.2 1.96 1 200.3 4.31 4 200.4 7.87 7 200.5 11.75 11 200.6 16.22 16 200.7 24.57 24 200.8 40.86 40 200.9 64.15 64 201.0 86.33 86 201.1 98.82 98 201.2 100.0 99 201.3 91.92 91 201.4 73.71 73 201.5 45.64 45 201.6 16.86 16 201.7 0.62 0 210.6 2.02 2 210.7 3.46 3 210.8 5.07 5 210.9 6.65 6 211.0 8.59 8 211.1 10.88 10 211.2 12.03 12 211.3 10.37 10 211.4 6.4 6 211.5 2.55 2 218.4 2.22 2 218.5 3.55 3 218.6 5.81 5 218.7 9.71 9 218.8 15.95 15 218.9 23.08 23 219.0 27.36 27 219.1 26.35 26 219.2 21.33 21 219.3 15.05 15 219.4 9.05 9 219.5 4.05 4 228.1 1.59 1 228.2 4.19 4 228.3 7.22 7 228.4 8.32 8 228.5 7.02 7 228.6 7.49 7 228.7 15.87 15 228.8 34.1 34 228.9 56.86 56 229.0 74.97 74 229.1 82.22 82 229.2 78.34 78 229.3 65.63 65 229.4 46.03 45 229.5 23.88 23 229.6 6.73 6 229.7 0.02 0 246.4 2.07 2 246.5 3.11 3 246.6 6.79 6 246.7 17.11 17 246.8 33.11 33 246.9 49.39 49 247.0 59.62 59 247.1 62.0 61 247.2 58.96 58 247.3 51.65 51 247.4 38.76 38 247.5 21.63 21 247.6 6.57 6 247.7 0.6 0 264.5 0.71 0 264.6 3.1 3 264.7 8.61 8 264.8 16.09 16 264.9 23.05 23 265.0 28.13 28 265.1 31.38 31 265.2 32.54 32 265.3 30.53 30 265.4 24.67 24 265.5 15.93 15 265.6 7.08 7 265.7 1.2 1 //