MassBank Record: NGA00221



 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: NGA00221
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?/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$SPLASH: splash10-001i-6900000000-bcba4c17d6e35a4f8549 PK$NUM_PEAK: 366 PK$PEAK: m/z int. rel.int. 54.6 4.32 4 54.7 5.47 5 54.8 6.94 6 54.9 8.89 8 55.0 11.63 11 55.1 14.93 14 55.2 17.05 17 55.3 15.58 15 55.4 10.41 10 55.5 4.58 4 56.7 2.85 2 56.8 5.22 5 56.9 7.95 7 57.0 9.58 9 57.1 9.08 9 57.2 6.7 6 57.3 3.81 3 66.4 3.38 3 66.5 5.47 5 66.6 10.7 10 66.7 17.99 17 66.8 24.22 24 66.9 26.42 26 67.0 23.64 23 67.1 17.47 17 67.2 10.81 10 67.3 5.87 5 67.4 3.03 3 68.3 1.52 1 68.4 3.3 3 68.5 6.42 6 68.6 9.54 9 68.7 10.6 10 68.8 8.9 8 68.9 5.9 5 69.0 3.5 3 78.5 3.29 3 78.6 5.59 5 78.7 8.75 8 78.8 12.05 12 78.9 14.53 14 79.0 15.37 15 79.1 14.24 14 79.2 11.53 11 79.3 8.31 8 79.4 5.46 5 79.5 3.22 3 80.0 1.9 1 80.1 4.01 4 80.2 7.27 7 80.3 10.72 10 80.4 13.0 12 80.5 14.73 14 80.6 21.04 21 80.7 38.23 38 80.8 64.24 64 80.9 86.87 86 81.0 97.26 97 81.1 99.77 99 81.2 99.86 99 81.3 90.54 90 81.4 63.56 63 81.5 27.83 27 81.6 3.01 3 90.0 0.84 0 90.1 2.23 2 90.2 5.43 5 90.3 9.87 9 90.4 14.6 14 90.5 21.09 21 90.6 32.75 32 90.7 49.13 49 90.8 63.46 63 90.9 70.07 69 91.0 71.17 71 91.1 70.94 70 91.2 66.59 66 91.3 52.41 52 91.4 30.57 30 91.5 10.89 10 91.6 2.18 2 92.0 1.11 1 92.1 2.47 2 92.2 4.76 4 92.3 6.97 6 92.4 8.39 8 92.5 10.31 10 92.6 14.47 14 92.7 20.67 20 92.8 27.0 26 92.9 32.06 32 93.0 36.46 36 93.1 41.03 40 93.2 43.61 43 93.3 39.47 39 93.4 26.96 26 93.5 11.62 11 93.6 1.86 1 94.3 2.33 2 94.4 4.53 4 94.5 8.8 8 94.6 14.66 14 94.7 20.05 20 94.8 22.65 22 94.9 22.13 22 95.0 21.17 21 95.1 22.92 22 95.2 26.47 26 95.3 26.64 26 95.4 19.93 19 95.5 9.49 9 95.6 1.79 1 96.5 2.58 2 96.6 5.28 5 96.7 8.45 8 96.8 10.36 10 96.9 9.8 9 97.0 7.29 7 97.1 4.4 4 104.2 0.89 0 104.3 3.8 3 104.4 10.1 10 104.5 21.48 21 104.6 37.76 37 104.7 55.98 55 104.8 69.4 69 104.9 72.67 72 105.0 67.9 67 105.1 61.62 61 105.2 55.36 55 105.3 44.81 44 105.4 28.3 28 105.5 11.76 11 105.6 2.28 2 106.2 2.49 2 106.3 4.41 4 106.4 7.89 7 106.5 13.21 13 106.6 19.33 19 106.7 23.51 23 106.8 23.25 23 106.9 20.06 20 107.0 19.28 19 107.1 23.54 23 107.2 27.91 27 107.3 25.35 25 107.4 15.67 15 107.5 5.59 5 108.5 1.44 1 108.6 2.67 2 108.7 5.71 5 108.8 10.04 10 108.9 13.3 13 109.0 13.13 13 109.1 9.61 9 109.2 5.17 5 115.8 2.06 2 115.9 3.79 3 116.0 5.99 5 116.1 7.32 7 116.2 6.62 6 116.6 4.87 4 116.7 7.79 7 116.8 11.21 11 116.9 14.69 14 117.0 17.05 17 117.1 17.51 17 117.2 16.71 16 117.3 15.05 15 117.4 11.77 11 117.5 6.88 6 117.6 2.5 2 118.3 1.94 1 118.4 3.37 3 118.5 5.48 5 118.6 7.68 7 118.7 9.16 9 118.8 9.62 9 118.9 9.35 9 119.0 8.6 8 119.1 7.19 7 119.2 5.07 5 120.5 3.84 3 120.6 5.3 5 120.7 7.01 7 120.8 8.14 8 120.9 8.24 8 121.0 7.81 7 121.1 7.45 7 121.2 6.83 6 121.3 5.3 5 121.4 3.13 3 122.2 1.48 1 122.3 2.85 2 122.4 5.5 5 122.5 8.53 8 122.6 10.39 10 122.7 10.9 10 122.8 12.14 12 122.9 15.59 15 123.0 19.0 18 123.1 18.21 18 123.2 12.52 12 123.3 5.76 5 127.4 1.67 1 127.5 5.21 5 127.6 13.51 13 127.7 23.81 23 127.8 29.88 29 127.9 28.12 28 128.0 20.93 20 128.1 13.01 12 128.2 6.78 6 128.3 2.76 2 130.3 5.62 5 130.4 8.97 8 130.5 14.75 14 130.6 21.12 21 130.7 27.78 27 130.8 35.6 35 130.9 43.12 43 131.0 46.26 46 131.1 42.44 42 131.2 33.23 33 131.3 22.47 22 131.4 13.88 13 131.5 7.46 7 131.6 3.2 3 132.1 1.29 1 132.2 3.0 2 132.3 6.88 6 132.4 11.93 11 132.5 16.08 16 132.6 18.3 18 132.7 19.96 19 132.8 23.26 23 132.9 29.46 29 133.0 38.32 38 133.1 47.28 47 133.2 50.96 50 133.3 44.43 44 133.4 28.83 28 133.5 11.97 11 133.6 1.63 1 140.7 2.18 2 140.8 5.7 5 140.9 11.57 11 141.0 16.41 16 141.1 16.72 16 141.2 12.71 12 141.3 7.87 7 141.6 6.04 6 141.7 8.79 8 141.8 11.31 11 141.9 11.37 11 142.4 8.95 8 142.5 11.07 11 142.6 18.05 18 142.7 28.66 28 142.8 37.13 37 142.9 39.44 39 143.0 37.02 36 143.1 32.75 32 143.2 26.65 26 143.3 17.92 17 143.4 8.7 8 143.5 2.54 2 144.4 2.75 2 144.5 5.54 5 144.6 9.6 9 144.7 13.87 13 144.8 15.95 15 144.9 14.09 14 145.0 9.41 9 145.1 5.03 5 147.0 2.82 2 147.1 4.63 4 147.2 7.07 7 147.3 8.27 8 147.4 6.97 6 147.5 4.07 4 152.7 3.17 3 152.8 5.15 5 152.9 6.97 6 153.0 7.22 7 153.1 5.44 5 153.2 2.85 2 154.3 1.76 1 154.4 3.26 3 154.5 7.5 7 154.6 15.38 15 154.7 25.36 25 154.8 33.15 33 154.9 35.15 35 155.0 31.61 31 155.1 25.79 25 155.2 20.51 20 155.3 16.39 16 155.4 12.97 12 155.5 8.8 8 155.6 4.59 4 156.4 1.99 1 156.5 4.12 4 156.6 7.42 7 156.7 10.64 10 156.8 12.55 12 156.9 13.06 13 157.0 12.51 12 157.1 10.73 10 157.2 7.68 7 158.5 3.64 3 158.6 5.84 5 158.7 9.48 9 158.8 12.62 12 158.9 13.36 13 159.0 11.52 11 159.1 8.48 8 159.2 5.64 5 159.3 3.47 3 167.5 4.16 4 167.6 6.71 6 167.7 11.7 11 167.8 18.25 18 167.9 24.38 24 168.0 27.74 27 168.1 26.86 26 168.2 22.47 22 168.3 16.76 16 168.4 11.26 11 168.5 6.6 6 168.6 3.06 3 172.6 1.86 1 172.7 3.52 3 172.8 6.23 6 172.9 9.4 9 173.0 12.08 12 173.1 13.65 13 173.2 13.84 13 173.3 12.28 12 173.4 8.93 8 173.5 4.9 4 182.4 2.27 2 182.5 5.09 5 182.6 10.37 10 182.7 17.95 17 182.8 25.92 25 182.9 31.03 30 183.0 30.8 30 183.1 25.65 25 183.2 18.43 18 183.3 11.79 11 183.4 6.65 6 183.5 3.1 3 195.6 1.11 1 195.7 2.93 2 195.8 6.77 6 195.9 10.95 10 196.0 12.16 12 196.1 9.09 9 196.2 4.25 4 200.6 3.15 3 200.7 4.43 4 200.8 6.0 5 200.9 7.09 7 201.0 6.75 6 201.1 4.92 4 //