ACCESSION: MSBNK-Eawag-EQ328456
RECORD_TITLE: Dienogest; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3284
CH$NAME: Dienogest
CH$NAME: 2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H25NO2
CH$EXACT_MASS: 311.18853
CH$SMILES: C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O
CH$IUPAC: InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
CH$LINK: CAS
65928-58-7
CH$LINK: KEGG
D03799
CH$LINK: PUBCHEM
CID:68861
CH$LINK: INCHIKEY
AZFLJNIPTRTECV-FUMNGEBKSA-N
CH$LINK: CHEMSPIDER
62093
CH$LINK: COMPTOX
DTXSID80891478
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 356.1873
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-1910000000-5dd58f138435ec0555a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0193 C4H2N- 1 64.0193 0.74
66.035 C4H4N- 1 66.0349 0.87
69.0347 C4H5O- 1 69.0346 1.47
78.0351 C5H4N- 1 78.0349 1.89
80.0507 C5H6N- 1 80.0506 1.09
91.0555 C7H7- 1 91.0553 1.61
92.0506 C6H6N- 1 92.0506 0.51
93.0347 C6H5O- 1 93.0346 0.77
95.0503 C6H7O- 1 95.0502 0.65
106.0663 C7H8N- 1 106.0662 0.92
107.0504 C7H7O- 1 107.0502 1.88
109.066 C7H9O- 1 109.0659 1.02
115.0553 C9H7- 1 115.0553 -0.03
116.0508 C8H6N- 1 116.0506 1.61
117.0712 C9H9- 1 117.071 1.85
119.0504 C8H7O- 1 119.0502 1.19
121.0294 C7H5O2- 1 121.0295 -0.93
129.0712 C10H9- 1 129.071 1.6
130.0424 C9H6O- 1 130.0424 0.13
130.0663 C9H8N- 1 130.0662 0.59
131.0501 C9H7O- 1 131.0502 -0.75
131.0867 C10H11- 1 131.0866 0.89
132.0583 C9H8O- 1 132.0581 2.02
132.082 C9H10N- 1 132.0819 1.04
143.0503 C10H7O- 1 143.0502 0.36
143.0868 C11H11- 1 143.0866 0.95
145.066 C10H9O- 1 145.0659 0.98
145.1024 C11H13- 1 145.1023 0.8
155.0867 C12H11- 1 155.0866 0.75
156.0582 C11H8O- 1 156.0581 0.55
157.0659 C11H9O- 1 157.0659 0.39
158.0736 C11H10O- 1 158.0737 -0.91
159.0816 C11H11O- 1 159.0815 0.39
161.0972 C11H13O- 1 161.0972 0.07
169.0659 C12H9O- 1 169.0659 0.13
171.0817 C12H11O- 1 171.0815 0.71
172.0891 C12H12O- 1 172.0894 -1.71
173.0972 C12H13O- 1 173.0972 -0.17
183.0819 C13H11O- 1 183.0815 1.76
195.0818 C14H11O- 1 195.0815 1.19
197.097 C14H13O- 1 197.0972 -0.75
209.0972 C15H13O- 1 209.0972 -0.09
211.1127 C15H15O- 1 211.1128 -0.85
223.1133 C16H15O- 1 223.1128 1.98
225.1288 C16H17O- 1 225.1285 1.25
235.1128 C17H15O- 1 235.1128 -0.25
237.1292 C17H17O- 1 237.1285 3.08
253.1238 C17H17O2- 1 253.1234 1.45
272.1072 C19H14NO- 1 272.1081 -3.19
274.124 C19H16NO- 1 274.1237 1.07
276.1392 C19H18NO- 1 276.1394 -0.82
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
64.0193 2323.7 66
66.035 8442.5 239
69.0347 823 23
78.0351 897.9 25
80.0507 2653.7 75
91.0555 1091.9 31
92.0506 1049 29
93.0347 2698.9 76
95.0503 825.9 23
106.0663 2014.5 57
107.0504 925.8 26
109.066 2247.4 63
115.0553 882 25
116.0508 950.3 27
117.0712 2149 61
119.0504 4112.7 116
121.0294 842.9 23
129.0712 2679.3 76
130.0424 2563.4 72
130.0663 5482.3 155
131.0501 550.9 15
131.0867 8091.2 229
132.0583 657 18
132.082 10064.2 285
143.0503 12013.7 341
143.0868 833.7 23
145.066 10963.3 311
145.1024 2154.4 61
155.0867 3831.4 108
156.0582 3335.9 94
157.0659 14713.9 418
158.0736 2815.4 80
159.0816 9746.6 276
161.0972 2574.7 73
169.0659 6873.7 195
171.0817 23244.8 660
172.0891 593.3 16
173.0972 35156.2 999
183.0819 693.3 19
195.0818 2361.4 67
197.097 3460 98
209.0972 2190.9 62
211.1127 2102.6 59
223.1133 2657.1 75
225.1288 2283.1 64
235.1128 698.7 19
237.1292 605.2 17
253.1238 836.6 23
272.1072 609.7 17
274.124 8959.3 254
276.1392 2585.9 73
//
