##TITLE= C101H113N11O11S - resolution: 0.001 ##JCAMP-DX= 5.00 ##DATA TYPE= MASS SPECTRUM ##DATA CLASS= PEAK TABLE ##ORIGIN= Generated spectrum based on ChemCalc www.chemcalc.org ##SPECTROMETER/DATA SYSTEM= Based on ChemCalc isotopic distribution calculator ##XUNITS= M/Z ##YUNITS= RELATIVE ABUNDANCE ##NPOINTS= 121 ##MAXY= 100 ##MINY= 0 ##$Unsaturation=51.0 ##$Molecular weight=1689.113608 ##$Resolution=0.001 ##$Threshold=1.0E-5 ##$Monoisotopic mass=1687.8341744942 ##PEAK TABLE= (XY..XY) 1685.834, 0 1687.834, 91.19272 1688.831, 3.6647 1688.834, 0.72002 1688.838, 100 1688.84, 1.18519 1689.828, 0.06694 1689.83, 4.0801 1689.831, 0.02893 1689.835, 4.01863 1689.837, 0.83417 1689.838, 2.06442 1689.84, 0.00936 1689.841, 53.872 1689.842, 0.41742 1689.844, 1.29468 1689.845, 0.00497 1689.847, 0.00763 1690.827, 0.16396 1690.832, 0.07313 1690.833, 4.45706 1690.834, 0.0487 1690.835, 0.08284 1690.836, 0.05303 1690.838, 2.18119 1690.839, 0.01677 1690.84, 0.42535 1690.841, 0.05532 1690.842, 2.25186 1690.843, 0.01807 1690.844, 19.22794 1690.845, 0.25252 1690.847, 0.70015 1690.848, 0.00542 1690.85, 0.00834 1691.824, 0.003 1691.829, 0.0096 1691.83, 0.17911 1691.832, 0.00151 1691.833, 0.00213 1691.834, 0.09223 1691.835, 0.03955 1691.837, 2.42741 1691.838, 0.01868 1691.839, 0.09049 1691.84, 0.05793 1691.841, 0.79048 1691.842, 0.01015 1691.843, 0.02118 1691.844, 0.18173 1691.845, 1.21777 1691.846, 0.00858 1691.847, 0.00553 1691.848, 5.20496 1691.851, 0.25283 1691.853, 0.00451 1692.827, 0.00327 1692.831, 0.00371 1692.833, 0.01049 1692.834, 0.09686 1692.836, 0.00165 1692.837, 0.00233 1692.838, 0.11487 1692.84, 0.86149 1692.841, 0.0162 1692.842, 0.04894 1692.843, 0.03133 1692.845, 0.21878 1692.846, 0.02314 1692.847, 0.04023 1692.848, 0.44469 1692.849, 0.00464 1692.85, 0.00197 1692.851, 1.08491 1692.852, 0.02135 1692.854, 0.06622 1692.855, 0.00105 1692.857, 0.00161 1693.831, 0.00177 1693.835, 0.00405 1693.836, 0.00567 1693.837, 0.03457 1693.84, 0.00126 1693.841, 0.05449 1693.842, 0.00374 1693.843, 0.22796 1693.844, 0.00653 1693.846, 0.02865 1693.848, 0.04639 1693.849, 0.01251 1693.85, 0.00844 1693.851, 0.00266 1693.852, 0.11517 1693.853, 0.00166 1693.854, 0.18501 1693.855, 0.01013 1693.857, 0.01389 1694.838, 0.00219 1694.839, 0.00202 1694.84, 0.00916 1694.842, 0.00104 1694.844, 0.01945 1694.847, 0.04783 1694.849, 0.00463 1694.85, 0.00296 1694.851, 0.00743 1694.853, 0.00447 1694.854, 0.00146 1694.855, 0.02417 1694.858, 0.02865 1694.861, 0.0024 1695.844, 0.00192 1695.848, 0.00515 1695.85, 0.00828 1695.855, 0.00109 1695.856, 0.00118 1695.859, 0.00418 1695.861, 0.00345 1696.851, 0.00108 1696.853, 0.00122 1698.853, 0 ##END=