MassBank Record: NGA02278



 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02278
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-1950000000-d35b795f253da8e9fc6e PK$NUM_PEAK: 356 PK$PEAK: m/z int. rel.int. 80.3 1.38 1 80.4 4.12 4 80.5 7.88 7 80.6 11.13 11 80.7 13.92 13 80.8 18.47 18 80.9 24.71 24 81.0 29.46 29 81.1 30.37 30 81.2 28.53 28 81.3 25.09 25 81.4 18.99 18 81.5 10.53 10 81.6 3.0 2 90.5 0.78 0 90.6 2.96 2 90.7 7.12 7 90.8 11.87 11 90.9 14.8 14 91.0 14.1 14 91.1 10.24 10 91.2 5.75 5 91.3 2.91 2 92.4 1.23 1 92.5 2.79 2 92.6 5.51 5 92.7 8.96 8 92.8 12.37 12 92.9 15.02 15 93.0 16.45 16 93.1 16.46 16 93.2 14.82 14 93.3 11.3 11 93.4 6.55 6 93.5 2.39 2 94.5 1.77 1 94.6 3.01 3 94.7 4.31 4 94.8 5.82 5 94.9 7.64 7 95.0 9.18 9 95.1 9.64 9 95.2 8.78 8 95.3 6.81 6 95.4 4.2 4 96.5 1.58 1 96.6 2.62 2 96.7 4.93 4 96.8 8.91 8 96.9 12.89 12 97.0 14.54 14 97.1 13.1 13 97.2 9.84 9 97.3 6.29 6 97.4 3.28 3 104.6 3.37 3 104.7 4.37 4 104.8 6.91 6 104.9 10.47 10 105.0 12.56 12 105.1 11.78 11 105.2 9.88 9 105.3 8.86 8 105.4 7.97 7 105.5 5.56 5 105.6 2.46 2 106.7 3.47 3 106.8 6.99 6 106.9 13.68 13 107.0 20.88 20 107.1 25.07 25 107.2 23.93 23 107.3 17.56 17 107.4 8.89 8 107.5 2.14 2 108.6 0.9 0 108.7 3.04 3 108.8 6.02 6 108.9 8.07 8 109.0 8.24 8 109.1 7.47 7 109.2 6.89 6 109.3 6.17 6 109.4 4.48 4 109.5 2.24 2 122.3 1.0 0 122.4 3.23 3 122.5 5.69 5 122.6 6.64 6 122.7 6.55 6 122.8 8.23 8 122.9 13.34 13 123.0 20.05 20 123.1 24.75 24 123.2 24.91 24 123.3 20.27 20 123.4 12.75 12 123.5 5.55 5 123.6 1.41 1 130.7 3.11 3 130.8 4.87 4 130.9 7.55 7 131.0 9.53 9 131.1 9.62 9 131.2 8.27 8 131.3 6.48 6 131.4 4.65 4 131.5 2.79 2 132.2 0.4 0 132.3 1.8 1 132.4 5.61 5 132.5 12.05 12 132.6 19.62 19 132.7 27.35 27 132.8 36.63 36 132.9 48.83 48 133.0 60.42 60 133.1 64.8 64 133.2 59.88 59 133.3 48.95 48 133.4 34.85 34 133.5 19.03 19 133.6 5.42 5 133.7 0.0 0 142.2 1.26 1 142.3 2.87 2 142.4 4.73 4 142.5 6.3 6 142.6 8.08 8 142.7 10.97 10 142.8 15.75 15 142.9 22.59 22 143.0 29.64 29 143.1 33.03 32 143.2 30.21 30 143.3 22.57 22 143.4 13.69 13 143.5 6.25 6 143.6 1.6 1 144.5 0.94 0 144.6 2.78 2 144.7 6.69 6 144.8 10.82 10 144.9 13.04 13 145.0 12.57 12 145.1 10.32 10 145.2 7.76 7 145.3 5.61 5 145.4 3.74 3 148.7 3.23 3 148.8 4.37 4 148.9 6.83 6 149.0 9.01 9 149.1 8.95 8 149.2 6.47 6 149.3 3.24 3 150.3 1.06 1 150.4 3.25 3 150.5 6.79 6 150.6 10.72 10 150.7 15.08 15 150.8 20.0 19 150.9 24.65 24 151.0 27.58 27 151.1 28.74 28 151.2 28.82 28 151.3 26.54 26 151.4 19.81 19 151.5 10.05 10 151.6 2.13 2 156.8 3.46 3 156.9 5.74 5 157.0 9.11 9 157.1 11.56 11 157.2 11.08 11 157.3 7.92 7 157.4 4.26 4 158.4 1.21 1 158.5 3.11 3 158.6 5.99 5 158.7 8.75 8 158.8 11.22 11 158.9 14.03 14 159.0 16.42 16 159.1 16.53 16 159.2 14.01 13 159.3 10.29 10 159.4 6.46 6 159.5 2.94 2 167.8 2.1 2 167.9 4.28 4 168.0 6.83 6 168.1 7.68 7 168.2 6.12 6 168.3 3.39 3 168.6 2.03 2 168.7 3.7 3 168.8 4.75 4 168.9 4.9 4 169.0 4.56 4 169.1 4.06 4 169.2 3.39 3 169.3 2.62 2 169.4 1.87 1 169.5 1.25 1 169.6 0.82 0 169.7 0.65 0 169.8 0.65 0 169.9 0.68 0 170.0 0.7 0 170.1 0.71 0 170.2 0.66 0 170.3 0.56 0 170.4 0.56 0 170.5 0.87 0 170.6 1.57 1 170.7 2.41 2 170.8 3.02 3 170.9 3.29 3 171.0 3.58 3 171.1 4.13 4 171.2 4.44 4 171.3 3.85 3 172.3 1.94 1 172.4 3.41 3 172.5 4.96 4 172.6 6.77 6 172.7 12.06 12 172.8 22.3 22 172.9 34.1 34 173.0 41.55 41 173.1 41.69 41 173.2 36.53 36 173.3 29.09 29 173.4 20.13 20 173.5 10.34 10 173.6 2.54 2 180.8 2.99 2 180.9 4.49 4 181.0 6.2 6 181.1 6.58 6 181.2 4.89 4 181.3 2.33 2 182.3 0.78 0 182.4 3.52 3 182.5 8.68 8 182.6 15.97 15 182.7 24.81 24 182.8 35.8 35 182.9 47.56 47 183.0 55.26 55 183.1 56.12 56 183.2 53.01 52 183.3 48.42 48 183.4 39.31 39 183.5 23.72 23 183.6 7.59 7 183.7 0.36 0 188.6 1.32 1 188.7 3.07 3 188.8 6.75 6 188.9 9.95 9 189.0 10.43 10 189.1 8.66 8 189.2 6.79 6 189.3 5.63 5 189.4 4.3 4 189.5 2.42 2 191.1 1.62 1 191.2 3.21 3 191.3 4.55 4 191.4 4.67 4 191.5 3.39 3 192.6 2.33 2 192.7 4.08 4 192.8 5.8 5 192.9 7.06 7 193.0 8.0 7 193.1 8.94 8 193.2 9.39 9 193.3 8.18 8 193.4 5.19 5 193.5 2.04 2 200.2 0.12 0 200.3 0.65 0 200.4 5.36 5 200.5 13.14 13 200.6 21.07 21 200.7 30.44 30 200.8 47.02 46 200.9 70.76 70 201.0 91.28 91 201.1 100.0 99 201.2 99.69 99 201.3 94.63 94 201.4 80.28 80 201.5 52.76 52 201.6 21.32 21 201.7 1.9 1 210.6 0.63 0 210.7 3.64 3 210.8 11.75 11 210.9 20.35 20 211.0 23.79 23 211.1 20.7 20 211.2 14.6 14 211.3 9.04 9 211.4 4.9 4 211.5 2.21 2 218.6 1.65 1 218.7 3.45 3 218.8 7.2 7 218.9 12.46 12 219.0 17.12 17 219.1 19.16 19 219.2 17.97 17 219.3 14.01 13 219.4 8.49 8 219.5 3.4 3 228.3 1.08 1 228.4 2.44 2 228.5 6.31 6 228.6 12.09 12 228.7 19.53 19 228.8 30.18 30 228.9 44.96 44 229.0 60.56 60 229.1 71.71 71 229.2 75.37 75 229.3 69.62 69 229.4 52.68 52 229.5 28.28 28 229.6 7.48 7 229.7 0.02 0 246.6 2.44 2 246.7 4.05 4 246.8 7.62 7 246.9 13.89 13 247.0 20.92 20 247.1 25.72 25 247.2 26.23 26 247.3 22.05 22 247.4 14.46 14 247.5 6.42 6 247.6 1.24 1 264.6 1.67 1 264.7 3.41 3 264.8 7.31 7 264.9 12.04 12 265.0 14.08 14 265.1 12.37 12 265.2 10.03 10 265.3 9.36 9 265.4 8.65 8 265.5 5.89 5 265.6 2.41 2 //