MassBank Record: NGA02279



 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: NGA02279
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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?/m0/s1 CH$LINK: CAS 60362-95-0 CH$LINK: PUBCHEM CID:8168554 CH$LINK: INCHIKEY KNEQPJSDSYNUHP-FPTOJPCGSA-N
AC$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$SPLASH: splash10-001i-2910000000-15f5bf9c89ca60dcf99b PK$NUM_PEAK: 412 PK$PEAK: m/z int. rel.int. 66.6 1.11 1 66.7 2.94 2 66.8 5.42 5 66.9 6.82 6 67.0 6.6 6 67.1 6.35 6 67.2 7.32 7 67.3 8.33 8 67.4 7.38 7 67.5 4.51 4 80.4 3.47 3 80.5 4.06 4 80.6 9.34 9 80.7 22.1 22 80.8 39.32 39 80.9 53.74 53 81.0 60.16 60 81.1 59.55 59 81.2 55.83 55 81.3 49.29 49 81.4 36.85 36 81.5 19.51 19 81.6 5.04 5 90.4 1.84 1 90.5 3.26 3 90.6 6.12 6 90.7 10.98 10 90.8 18.11 18 90.9 26.11 26 91.0 31.04 31 91.1 29.18 29 91.2 21.14 21 91.3 11.6 11 91.4 4.77 4 92.3 0.64 0 92.4 2.56 2 92.5 7.57 7 92.6 14.94 14 92.7 21.85 21 92.8 25.81 25 92.9 27.3 27 93.0 28.86 28 93.1 30.7 30 93.2 29.27 29 93.3 21.84 21 93.4 11.09 11 93.5 2.72 2 94.3 0.33 0 94.4 1.83 1 94.5 5.95 5 94.6 10.65 10 94.7 13.17 13 94.8 13.53 13 94.9 15.1 15 95.0 20.08 20 95.1 25.63 25 95.2 26.21 26 95.3 19.87 19 95.4 10.41 10 95.5 3.18 3 96.8 4.4 4 96.9 7.75 7 97.0 11.82 11 97.1 14.03 14 97.2 12.6 12 97.3 8.33 8 97.4 3.89 3 104.2 1.02 1 104.3 2.91 2 104.4 5.74 5 104.5 8.36 8 104.6 10.81 10 104.7 15.43 15 104.8 23.72 23 104.9 32.04 32 105.0 34.46 34 105.1 30.39 30 105.2 24.96 24 105.3 20.96 20 105.4 16.03 16 105.5 8.78 8 105.6 2.72 2 106.4 1.67 1 106.5 3.22 3 106.6 7.68 7 106.7 16.47 16 106.8 27.04 27 106.9 34.04 34 107.0 35.18 35 107.1 33.49 33 107.2 31.8 31 107.3 28.52 28 107.4 21.29 21 107.5 11.7 11 107.6 3.88 3 108.5 2.29 2 108.6 4.77 4 108.7 8.27 8 108.8 11.58 11 108.9 13.24 13 109.0 12.43 12 109.1 9.63 9 109.2 6.48 6 109.3 4.43 4 116.5 3.1 3 116.6 5.5 5 116.7 8.71 8 116.8 10.04 10 116.9 8.49 8 118.4 1.56 1 118.5 3.53 3 118.6 6.12 6 118.7 7.76 7 118.8 7.7 7 118.9 7.08 7 119.0 7.49 7 119.1 8.8 8 119.2 9.31 9 119.3 7.84 7 119.4 4.93 4 120.6 3.07 3 120.7 4.28 4 120.8 6.59 6 120.9 9.05 9 121.0 10.02 10 121.1 9.39 9 121.2 8.45 8 121.3 7.45 7 121.4 5.49 5 121.5 2.77 2 122.2 1.07 1 122.3 3.25 3 122.4 6.49 6 122.5 10.7 10 122.6 15.34 15 122.7 19.48 19 122.8 22.03 22 122.9 23.24 23 123.0 24.9 24 123.1 28.48 28 123.2 32.76 32 123.3 33.19 33 123.4 25.88 25 123.5 13.09 13 123.6 2.31 2 128.7 2.11 2 128.8 5.03 5 128.9 7.75 7 129.0 8.01 8 129.1 5.56 5 129.2 2.49 2 130.4 1.15 1 130.5 2.91 2 130.6 7.69 7 130.7 15.48 15 130.8 22.46 22 130.9 24.14 24 131.0 20.82 20 131.1 16.62 16 131.2 13.52 13 131.3 10.09 10 131.4 5.68 5 131.5 2.02 2 132.0 0.95 0 132.1 2.54 2 132.2 5.54 5 132.3 8.28 8 132.4 9.55 9 132.5 10.06 10 132.6 12.45 12 132.7 20.69 20 132.8 38.54 38 132.9 64.74 64 133.0 89.41 89 133.1 100.0 99 133.2 92.74 92 133.3 74.44 74 133.4 52.84 52 133.5 31.09 31 133.6 11.98 11 133.7 1.13 1 140.6 1.09 1 140.7 3.13 3 140.8 6.38 6 140.9 9.01 9 141.0 9.68 9 141.1 8.63 8 141.2 6.77 6 141.3 4.55 4 142.0 2.59 2 142.1 4.13 4 142.2 5.81 5 142.3 6.17 6 142.4 5.43 5 142.5 4.96 4 142.6 9.1 9 142.7 19.06 19 142.8 30.52 30 142.9 35.85 35 143.0 32.14 32 143.1 26.0 25 143.2 25.38 25 143.3 28.25 28 143.4 25.64 25 143.5 15.09 15 143.6 3.9 3 144.4 0.89 0 144.5 2.74 2 144.6 7.87 7 144.7 13.92 13 144.8 17.37 17 144.9 17.27 17 145.0 15.3 15 145.1 12.75 12 145.2 9.93 9 145.3 7.45 7 145.4 5.88 5 145.5 4.33 4 148.5 1.98 1 148.6 3.65 3 148.7 5.27 5 148.8 6.11 6 148.9 5.9 5 149.0 4.87 4 149.1 3.68 3 149.2 3.0 2 149.3 2.87 2 149.4 2.68 2 149.5 2.04 2 149.6 1.25 1 149.7 0.79 0 149.8 0.72 0 149.9 0.79 0 150.0 0.81 0 150.1 0.75 0 150.2 0.75 0 150.3 1.03 1 150.4 1.95 1 150.5 3.29 3 150.6 4.46 4 150.7 5.7 5 150.8 8.79 8 150.9 15.73 15 151.0 26.15 26 151.1 36.47 36 151.2 41.34 41 151.3 36.93 36 151.4 24.49 24 151.5 10.33 10 151.6 1.02 1 154.6 2.49 2 154.7 4.96 4 154.8 8.66 8 154.9 12.01 11 155.0 13.52 13 155.1 13.82 13 155.2 14.19 14 155.3 13.81 13 155.4 10.78 10 155.5 5.73 5 155.6 1.65 1 156.5 1.2 1 156.6 4.12 4 156.7 9.73 9 156.8 15.8 15 156.9 18.23 18 157.0 15.81 15 157.1 12.78 12 157.2 13.63 13 157.3 16.42 16 157.4 15.39 15 157.5 9.32 9 157.6 2.85 2 158.7 2.65 2 158.8 4.31 4 158.9 7.31 7 159.0 10.67 10 159.1 12.72 12 159.2 12.4 12 159.3 9.94 9 159.4 6.45 6 159.5 3.16 3 167.6 3.13 3 167.7 4.62 4 167.8 8.23 8 167.9 11.94 11 168.0 12.83 12 168.1 10.49 10 168.2 7.55 7 168.3 5.98 5 172.4 2.22 2 172.5 6.26 6 172.6 12.41 12 172.7 18.09 18 172.8 22.19 22 172.9 27.15 27 173.0 34.55 34 173.1 41.11 41 173.2 41.88 41 173.3 35.45 35 173.4 24.42 24 173.5 12.75 12 173.6 3.97 3 182.3 1.06 1 182.4 3.02 3 182.5 5.66 5 182.6 9.06 9 182.7 15.73 15 182.8 27.71 27 182.9 42.69 42 183.0 56.0 55 183.1 65.25 65 183.2 69.5 69 183.3 65.38 65 183.4 49.88 49 183.5 27.25 27 183.6 7.77 7 183.7 0.07 0 186.5 1.78 1 186.6 5.18 5 186.7 8.96 8 186.8 10.29 10 186.9 8.32 8 188.6 1.99 1 188.7 3.6 3 188.8 5.22 5 188.9 5.56 5 189.0 4.42 4 189.1 3.15 3 189.2 3.1 3 189.3 3.92 3 189.4 4.15 4 189.5 3.13 3 189.6 1.64 1 189.7 0.73 0 189.8 0.61 0 189.9 0.79 0 190.0 0.91 0 190.1 0.94 0 190.2 0.91 0 190.3 0.85 0 190.4 0.76 0 190.5 0.72 0 190.6 0.91 0 190.7 1.67 1 190.8 3.15 3 190.9 4.8 4 191.0 5.57 5 191.1 4.84 4 191.2 3.09 3 192.6 2.57 2 192.7 5.2 5 192.8 8.23 8 192.9 10.04 10 193.0 9.46 9 193.1 6.86 6 193.2 3.82 3 195.8 2.02 2 195.9 3.66 3 196.0 5.37 5 196.1 6.57 6 196.2 6.98 6 196.3 6.42 6 196.4 4.81 4 196.5 2.66 2 200.2 0.51 0 200.3 2.04 2 200.4 5.64 5 200.5 10.97 10 200.6 17.39 17 200.7 25.67 25 200.8 37.22 37 200.9 49.87 49 201.0 56.36 56 201.1 51.88 51 201.2 41.44 41 201.3 33.54 33 201.4 28.59 28 201.5 20.81 20 201.6 9.65 9 201.7 1.5 1 210.4 1.25 1 210.5 2.94 2 210.6 5.25 5 210.7 7.7 7 210.8 10.14 10 210.9 12.0 11 211.0 12.05 12 211.1 9.81 9 211.2 6.34 6 211.3 3.28 3 218.6 2.91 2 218.7 4.67 4 218.8 7.04 7 218.9 10.17 10 219.0 13.5 13 219.1 15.34 15 219.2 13.94 13 219.3 9.41 9 219.4 4.23 4 228.5 3.35 3 228.6 4.05 4 228.7 6.27 6 228.8 13.06 13 228.9 23.58 23 229.0 32.09 32 229.1 33.86 33 229.2 30.85 30 229.3 27.07 27 229.4 21.88 21 229.5 13.32 13 229.6 4.27 4 //