MassBank Record: NGA02280



 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02280
RECORD_TITLE: 1alpha-Hydroxy-1-desoxotamirin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-6900000000-df61a17b5055b0d6489e PK$NUM_PEAK: 395 PK$PEAK: m/z int. rel.int. 54.5 2.6 2 54.6 4.5 4 54.7 7.43 7 54.8 10.21 10 54.9 11.97 11 55.0 13.0 12 55.1 13.56 13 55.2 12.49 12 55.3 8.9 8 55.4 4.3 4 66.3 2.74 2 66.4 4.16 4 66.5 5.62 5 66.6 8.31 8 66.7 13.88 13 66.8 21.79 21 66.9 28.22 28 67.0 29.63 29 67.1 26.97 26 67.2 23.82 23 67.3 21.04 21 67.4 16.38 16 67.5 9.29 9 67.6 2.94 2 68.8 3.78 3 68.9 5.29 5 69.0 8.5 8 69.1 11.76 11 69.2 12.57 12 69.3 9.73 9 69.4 4.9 4 69.5 1.2 1 70.8 1.84 1 70.9 3.59 3 71.0 5.11 5 71.1 5.01 5 71.2 3.31 3 77.0 4.35 4 77.1 5.74 5 77.2 8.54 8 77.3 10.1 10 77.4 8.52 8 77.5 5.0 4 77.6 2.16 2 78.4 1.07 1 78.5 2.04 2 78.6 5.34 5 78.7 10.94 10 78.8 16.76 16 78.9 20.28 20 79.0 21.18 21 79.1 20.9 20 79.2 19.48 19 79.3 15.56 15 79.4 9.43 9 79.5 3.71 3 80.1 1.48 1 80.2 2.55 2 80.3 6.59 6 80.4 13.61 13 80.5 21.25 21 80.6 27.56 27 80.7 35.28 35 80.8 50.13 50 80.9 72.02 71 81.0 91.71 91 81.1 100.0 99 81.2 95.35 95 81.3 79.48 79 81.4 53.7 53 81.5 24.34 24 81.6 3.31 3 82.7 1.37 1 82.8 2.9 2 82.9 4.82 4 83.0 6.0 5 83.1 5.75 5 83.2 4.33 4 83.3 2.57 2 90.1 0.51 0 90.2 1.56 1 90.3 5.31 5 90.4 10.93 10 90.5 16.63 16 90.6 21.73 21 90.7 29.96 29 90.8 44.91 44 90.9 62.64 62 91.0 73.0 72 91.1 71.34 71 91.2 62.84 62 91.3 52.36 52 91.4 38.11 38 91.5 19.79 19 91.6 4.37 4 92.3 2.55 2 92.4 4.01 4 92.5 7.03 7 92.6 13.29 13 92.7 23.63 23 92.8 34.6 34 92.9 40.06 40 93.0 38.81 38 93.1 36.68 36 93.2 37.02 36 93.3 34.67 34 93.4 24.44 24 93.5 10.39 10 93.6 0.91 0 94.5 1.39 1 94.6 2.88 2 94.7 7.13 7 94.8 13.56 13 94.9 20.28 20 95.0 25.35 25 95.1 26.9 26 95.2 23.46 23 95.3 15.79 15 95.4 7.48 7 95.5 2.42 2 96.3 2.32 2 96.4 3.59 3 96.5 5.05 5 96.6 6.15 6 96.7 6.61 6 96.8 6.51 6 96.9 5.81 5 97.0 4.41 4 102.7 1.7 1 102.8 2.99 2 102.9 4.1 4 103.0 4.49 4 103.1 4.15 4 103.2 3.33 3 104.2 1.17 1 104.3 2.43 2 104.4 4.43 4 104.5 8.24 8 104.6 16.62 16 104.7 32.02 31 104.8 51.91 51 104.9 67.9 67 105.0 73.85 73 105.1 72.91 72 105.2 70.26 70 105.3 62.47 62 105.4 43.62 43 105.5 18.88 18 105.6 1.3 1 106.4 1.84 1 106.5 2.14 2 106.6 5.18 5 106.7 13.46 13 106.8 23.93 23 106.9 30.58 30 107.0 32.52 32 107.1 34.43 34 107.2 37.76 37 107.3 37.14 37 107.4 28.24 28 107.5 14.54 14 107.6 3.65 3 108.6 2.12 2 108.7 3.63 3 108.8 5.95 5 108.9 8.15 8 109.0 9.0 8 109.1 8.01 8 109.2 5.81 5 109.3 3.58 3 116.5 0.97 0 116.6 2.23 2 116.7 5.64 5 116.8 11.2 11 116.9 16.91 16 117.0 20.94 20 117.1 23.12 23 117.2 23.28 23 117.3 19.89 19 117.4 12.76 12 117.5 5.19 5 117.6 1.43 1 118.3 1.43 1 118.4 2.92 2 118.5 4.82 4 118.6 6.13 6 118.7 6.61 6 118.8 7.36 7 118.9 9.14 9 119.0 10.96 10 119.1 11.31 11 119.2 10.07 10 119.3 7.97 7 119.4 5.42 5 119.5 2.84 2 122.5 1.88 1 122.6 4.65 4 122.7 9.41 9 122.8 14.61 14 122.9 17.49 17 123.0 16.77 16 123.1 14.8 14 123.2 14.48 14 123.3 14.79 14 123.4 12.35 12 123.5 6.91 6 123.6 1.97 1 126.3 0.74 0 126.4 1.99 1 126.5 4.67 4 126.6 7.25 7 126.7 7.57 7 126.8 5.32 5 126.9 2.45 2 127.5 2.98 2 127.6 4.16 4 127.7 5.56 5 127.8 7.26 7 127.9 10.11 10 128.0 13.99 13 128.1 16.81 16 128.2 16.36 16 128.3 12.46 12 128.4 7.25 7 128.7 3.53 3 128.8 5.27 5 128.9 6.1 6 129.0 6.59 6 129.1 7.0 6 129.2 6.65 6 129.3 5.25 5 129.4 3.41 3 130.5 3.5 3 130.6 5.4 5 130.7 12.08 12 130.8 21.48 21 130.9 28.77 28 131.0 31.15 31 131.1 29.12 29 131.2 24.08 24 131.3 17.13 17 131.4 9.9 9 131.5 4.73 4 132.4 1.62 1 132.5 3.14 3 132.6 7.1 7 132.7 14.78 14 132.8 23.82 23 132.9 30.53 30 133.0 32.24 32 133.1 29.28 29 133.2 24.34 24 133.3 19.71 19 133.4 15.15 15 133.5 9.53 9 133.6 3.83 3 140.4 2.02 2 140.5 4.03 4 140.6 5.68 5 140.7 5.77 5 140.8 5.0 4 140.9 5.12 5 141.0 6.61 6 141.1 8.01 8 141.2 7.68 7 141.3 5.48 5 141.6 1.84 1 141.7 3.77 3 141.8 7.31 7 141.9 11.06 11 142.0 13.14 13 142.1 13.26 13 142.2 12.7 12 142.3 12.14 12 142.4 11.83 11 142.5 13.22 13 142.6 17.22 17 142.7 21.69 21 142.8 24.49 24 142.9 27.24 27 143.0 32.13 32 143.1 37.07 37 143.2 37.8 37 143.3 32.79 32 143.4 23.59 23 143.5 12.86 12 143.6 4.07 4 144.5 1.66 1 144.6 4.97 4 144.7 10.07 10 144.8 15.98 15 144.9 21.39 21 145.0 24.74 24 145.1 24.67 24 145.2 21.12 21 145.3 15.4 15 145.4 9.24 9 145.5 4.22 4 150.9 2.0 1 151.0 3.4 3 151.1 4.88 4 151.2 4.93 4 151.3 3.33 3 152.4 0.75 0 152.5 1.7 1 152.6 5.25 5 152.7 10.52 10 152.8 14.21 14 152.9 13.52 13 153.0 9.53 9 153.1 5.69 5 153.2 3.75 3 154.5 0.98 0 154.6 2.58 2 154.7 6.82 6 154.8 12.82 12 154.9 18.27 18 155.0 21.01 20 155.1 21.17 21 155.2 20.2 20 155.3 18.06 18 155.4 13.6 13 155.5 7.53 7 155.6 2.57 2 156.7 2.16 2 156.8 3.85 3 156.9 7.41 7 157.0 12.41 12 157.1 17.43 17 157.2 20.04 20 157.3 18.05 18 157.4 12.07 12 157.5 5.92 5 158.5 3.07 3 158.6 5.09 5 158.7 7.9 7 158.8 10.58 10 158.9 12.33 12 159.0 12.49 12 159.1 11.0 10 159.2 8.69 8 159.3 6.5 6 159.4 4.56 4 159.5 2.72 2 162.7 1.71 1 162.8 3.11 3 162.9 4.36 4 163.0 4.45 4 163.1 3.28 3 167.4 3.2 3 167.5 3.95 3 167.6 8.27 8 167.7 14.29 14 167.8 18.0 17 167.9 19.34 19 168.0 20.92 20 168.1 23.51 23 168.2 24.69 24 168.3 22.5 22 168.4 17.44 17 168.5 11.2 11 168.6 5.78 5 172.6 0.79 0 172.7 3.37 3 172.8 10.49 10 172.9 19.65 19 173.0 26.1 26 173.1 26.74 26 173.2 22.23 22 173.3 15.19 15 173.4 8.1 8 173.5 3.4 3 182.5 1.58 1 182.6 2.7 2 182.7 7.82 7 182.8 15.51 15 182.9 22.37 22 183.0 25.91 25 183.1 26.42 26 183.2 25.01 24 183.3 21.34 21 183.4 14.97 14 183.5 7.57 7 183.6 2.31 2 200.6 0.9 0 200.7 2.18 2 200.8 4.66 4 200.9 7.03 7 201.0 7.64 7 201.1 6.68 6 201.2 6.02 6 201.3 6.58 6 201.4 6.93 6 201.5 5.52 5 201.6 2.95 2 //