MassBank Record: NGA02277



 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: NGA02277
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?/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$SPLASH: splash10-0fb9-0590000000-2021df6d161a3a49ea62 PK$NUM_PEAK: 297 PK$PEAK: m/z int. rel.int. 80.7 2.67 2 80.8 4.32 4 80.9 7.69 7 81.0 11.45 11 81.1 12.99 12 81.2 11.1 11 81.3 7.18 7 81.4 3.54 3 90.7 1.56 1 90.8 3.68 3 90.9 5.89 5 91.0 6.96 6 91.1 6.37 6 91.2 4.58 4 91.3 2.58 2 92.5 2.39 2 92.6 3.37 3 92.7 4.46 4 92.8 5.56 5 92.9 6.04 6 93.0 5.49 5 93.1 4.54 4 93.2 3.96 3 93.3 3.49 3 93.4 2.49 2 94.7 0.97 0 94.8 2.34 2 94.9 4.29 4 95.0 5.9 5 95.1 6.28 6 95.2 5.26 5 95.3 3.43 3 96.5 1.51 1 96.6 2.84 2 96.7 3.98 3 96.8 4.15 4 96.9 3.56 3 97.0 3.25 3 97.1 3.52 3 97.2 3.47 3 97.3 2.46 2 104.7 1.6 1 104.8 3.44 3 104.9 6.05 6 105.0 8.24 8 105.1 8.59 8 105.2 6.99 6 105.3 4.74 4 105.4 2.95 2 106.3 1.62 1 106.4 2.52 2 106.5 3.89 3 106.6 5.36 5 106.7 6.17 6 106.8 5.84 5 106.9 5.0 4 107.0 4.75 4 107.1 5.26 5 107.2 5.6 5 107.3 4.91 4 107.4 3.28 3 122.4 1.94 1 122.5 3.28 3 122.6 5.71 5 122.7 8.54 8 122.8 10.9 10 122.9 12.23 12 123.0 12.52 12 123.1 12.23 12 123.2 11.59 11 123.3 9.97 9 123.4 6.95 6 123.5 3.44 3 130.5 1.69 1 130.6 3.13 3 130.7 5.04 5 130.8 6.68 6 130.9 7.48 7 131.0 7.26 7 131.1 6.23 6 131.2 4.84 4 131.3 3.5 3 132.4 1.74 1 132.5 3.28 3 132.6 5.67 5 132.7 11.44 11 132.8 20.53 20 132.9 31.69 31 133.0 43.0 42 133.1 52.09 52 133.2 55.15 55 133.3 48.43 48 133.4 32.76 32 133.5 14.94 14 133.6 2.77 2 142.4 0.68 0 142.5 2.2 2 142.6 4.62 4 142.7 6.97 6 142.8 9.0 8 142.9 11.32 11 143.0 13.7 13 143.1 14.7 14 143.2 13.33 13 143.3 10.01 9 143.4 5.93 5 143.5 2.4 2 144.3 1.34 1 144.4 2.56 2 144.5 3.64 3 144.6 4.0 3 144.7 3.93 3 144.8 4.0 3 144.9 4.18 4 145.0 4.16 4 145.1 4.21 4 145.2 4.62 4 145.3 4.77 4 145.4 3.84 3 145.5 2.14 2 150.4 0.5 0 150.5 2.28 2 150.6 5.6 5 150.7 10.45 10 150.8 17.41 17 150.9 26.34 26 151.0 34.96 34 151.1 40.39 40 151.2 40.99 40 151.3 35.89 35 151.4 25.22 25 151.5 12.3 12 151.6 2.69 2 156.5 0.35 0 156.6 1.49 1 156.7 4.26 4 156.8 7.61 7 156.9 9.49 9 157.0 9.15 9 157.1 8.01 8 157.2 7.43 7 157.3 6.81 6 157.4 5.01 5 157.5 2.47 2 158.5 1.74 1 158.6 3.12 3 158.7 4.39 4 158.8 4.78 4 158.9 4.41 4 159.0 4.21 4 159.1 4.59 4 159.2 4.86 4 159.3 4.25 4 159.4 2.83 2 160.5 1.48 1 160.6 3.26 3 160.7 4.74 4 160.8 4.74 4 160.9 3.4 3 172.4 0.96 0 172.5 2.7 2 172.6 5.48 5 172.7 9.09 9 172.8 13.91 13 172.9 18.92 18 173.0 21.83 21 173.1 21.54 21 173.2 19.26 19 173.3 16.14 16 173.4 11.89 11 173.5 6.66 6 173.6 2.2 2 182.3 0.94 0 182.4 3.19 3 182.5 7.1 7 182.6 12.0 11 182.7 17.07 17 182.8 22.89 22 182.9 30.5 30 183.0 38.73 38 183.1 44.68 44 183.2 46.64 46 183.3 44.06 44 183.4 35.6 35 183.5 21.66 21 183.6 7.52 7 183.7 0.3 0 184.7 2.34 2 184.8 3.49 3 184.9 4.81 4 185.0 5.9 5 185.1 6.48 6 185.2 6.38 6 185.3 5.41 5 185.4 3.7 3 188.5 1.18 1 188.6 2.77 2 188.7 5.17 5 188.8 7.04 7 188.9 7.18 7 189.0 6.03 6 189.1 5.23 5 189.2 5.29 5 189.3 5.04 5 189.4 3.58 3 192.8 1.38 1 192.9 3.21 3 193.0 4.99 4 193.1 5.16 5 193.2 3.51 3 200.3 0.4 0 200.4 0.46 0 200.5 6.23 6 200.6 20.36 20 200.7 39.0 38 200.8 56.39 56 200.9 70.12 70 201.0 80.51 80 201.1 87.46 87 201.2 90.61 90 201.3 88.53 88 201.4 76.59 76 201.5 52.16 52 201.6 22.79 22 201.7 2.4 2 202.6 0.96 0 202.7 2.69 2 202.8 4.71 4 202.9 5.59 5 203.0 4.78 4 203.1 3.18 3 210.6 1.3 1 210.7 3.75 3 210.8 8.26 8 210.9 13.6 13 211.0 18.02 18 211.1 20.06 20 211.2 18.63 18 211.3 13.69 13 211.4 7.13 7 211.5 1.95 1 218.3 0.79 0 218.4 2.64 2 218.5 5.31 5 218.6 8.17 8 218.7 11.49 11 218.8 16.27 16 218.9 22.14 22 219.0 27.58 27 219.1 32.06 32 219.2 35.08 35 219.3 33.55 33 219.4 24.67 24 219.5 11.51 11 219.6 1.58 1 228.3 0.69 0 228.4 3.03 3 228.5 9.15 9 228.6 19.67 19 228.7 33.52 33 228.8 48.07 48 228.9 62.12 62 229.0 76.77 76 229.1 91.32 91 229.2 99.99 99 229.3 94.9 94 229.4 73.23 73 229.5 41.71 41 229.6 13.38 13 229.7 0.1 0 246.2 1.12 1 246.3 2.22 2 246.4 4.21 4 246.5 8.31 8 246.6 14.81 14 246.7 23.66 23 246.8 35.82 35 246.9 52.25 52 247.0 69.46 69 247.1 79.58 79 247.2 77.07 76 247.3 62.78 62 247.4 41.51 41 247.5 19.62 19 247.6 4.35 4 264.6 1.53 1 264.7 3.8 3 264.8 11.32 11 264.9 24.46 24 265.0 39.37 39 265.1 50.09 50 265.2 53.94 53 265.3 51.94 51 265.4 44.04 43 265.5 29.5 29 265.6 12.37 12 265.7 0.95 0 //