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2.7 KiB (Stored with Git LFS)
2.7 KiB (Stored with Git LFS)
Number | Chemical_DB_ID | Library | Mix_ID | Metabolite_Name | MolecularFormula | MonoisotopicMass | PubChem_CID | Pubmed_ref_count | Standard_class | Processed | InChiKey | InChiKey14 | C18pos.pred_mz | C18pos.rt | C18pos.Final_mz | C18pos.Final_rt | C18pos.Final_adduct | C18pos.adduct | C18pos.number_adducts_detected | C18pos.detected_adducts | C18pos.Adduct_Calc_mz | C18pos.peak_area | C18pos.mass_error | C18pos.MSMS_detected | C18pos.MSMS_collected | C18pos.MSMS_purity | C18pos.flags |
1 | HRELC_00826 | Steroid_Hormones | Steroid_Hormones_01 | 17-beta Estradiol | C18H24O2 | 272.17763000399998 | 5757 | 35343 | Steroid_Hormones | 5/1/22 | VOXZDWNPVJITMN-ZBRFXRBCSA-N | VOXZDWNPVJITMN | 255.17492999999999 | 254.10924 | 255.17492999999999 | 254.10924 | M+H-H2O | M+H-H2O | 3 | M+H-H2O; M+H; M+ACN+H | 255.1754 273.1849 314.2115 | 2904640 | -1.22 | Yes | MSMS added to .msp file | 0.96099999999999997 | Peaks with two rt present; |
2 | HRELC_00827 | Steroid_Hormones | Steroid_Hormones_02 | Estrone | C18H22O2 | 270.16197993999998 | 5870 | 3453 | Steroid_Hormones | 5/1/22 | DNXHEGUUPJUMQT-CBZIJGRNSA-N | DNXHEGUUPJUMQT | 271.16925600000002 | 266.01203400000003 | 271.16925600000002 | 265.79999999999995 | M+H | M+H | 5 | M+H; M+H-H2O; M+NH4; M+Na; M+ACN+H | 271.1693 253.1598 288.1958 293.1512 312.1958 | 3126439 | 1.93 | Yes | MSMS added to .msp file | 0.995 | Peaks with two rt present; |
3 | HRELC_00828 | Steroid_Hormones | Steroid_Hormones_03 | Estriol | C18H24O3 | 288.17254462 | 5756 | 1318 | Steroid_Hormones | 5/1/22 | PROQIPRRNZUXQM-ZXXIGWHRSA-N | PROQIPRRNZUXQM | 311.16176259999997 | 209.720112 | 311.16176259999997 | 209.720112 | M+Na | M+Na | 4 | M+Na; M+NH4; M+H-H2O; M+ACN+H | 311.1618 306.2064 271.1704 330.2064 | 2017109.625 | 1.18 | Yes | MSMS added to .msp file | 1 | M+H not detected; Peaks with two rt present; |
4 | HRELC_00829 | Steroid_Hormones | Steroid_Hormones_04 | Testosterone | C19H28O2 | 288.20893013199998 | 6013 | 28070 | Steroid_Hormones | 5/1/22 | MUMGGOZAMZWBJJ-DYKIIFRCSA-N | MUMGGOZAMZWBJJ | 289.21620610000002 | 262.322382 | 289.21620610000002 | 262.322382 | M+H | M+H | 3 | M+H; M+ACN+H; M+H-H2O | 289.2162 330.2428 271.2067 | 1990489600 | 0.18 | Yes | MSMS added to .msp file | 1 | Peaks with two rt present; |
5 | HRELC_00830 | Steroid_Hormones | Steroid_Hormones_05 | Androstenedione | C19H26O2 | 286.19328006799998 | 6128 | 3043 | Steroid_Hormones | 5/1/22 | AEMFNILZOJDQLW-QAGGRKNESA-N | AEMFNILZOJDQLW | 287.20055609999997 | 270.31010400000002 | 287.20055609999997 | 270.31010400000002 | M+H | M+H | 4 | M+H; M+ACN+H; M+H-H2O; M+NH4 | 287.2006 328.2271 269.1911 304.2271 | 1591749760 | 0.32 | Yes | MSMS added to .msp file | 1 | Peaks with two rt present; |
6 | HRELC_00831 | Steroid_Hormones | Steroid_Hormones_06 | Progesterone | C21H30O2 | 314.22458019499999 | 5994 | 30867 | Steroid_Hormones | 5/1/22 | RJKFOVLPORLFTN-LEKSSAKUSA-N | RJKFOVLPORLFTN | 315.23185619999998 | 301.97775000000001 | 315.23185619999998 | 301.97775000000001 | M+H | M+H | 2 | M+H; M+ACN+H | 315.2319 356.2584 | 2411277568 | -0.14000000000000001 | Yes | MSMS added to .msp file | 0.997 |