ACCESSION: MSBNK-Eawag-EQ328453
RECORD_TITLE: Dienogest; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0006-0390000000-58a5bd49692ab6bd5ef9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.035 C4H4N- 1 66.0349 1.32
80.0507 C5H6N- 1 80.0506 1.09
106.0665 C7H8N- 1 106.0662 2.24
109.066 C7H9O- 1 109.0659 0.75
130.0175 C7H2N2O- 1 130.0173 2.07
130.0661 C9H8N- 1 130.0662 -0.64
131.0137 C8H3O2- 1 131.0139 -1.09
131.0867 C10H11- 1 131.0866 0.66
132.082 C9H10N- 1 132.0819 0.74
144.0821 C10H10N- 1 144.0819 1.85
145.0659 C10H9O- 1 145.0659 0.01
147.0816 C10H11O- 1 147.0815 0.42
155.0866 C12H11- 1 155.0866 -0.22
157.0658 C11H9O- 1 157.0659 -0.56
159.0816 C11H11O- 1 159.0815 0.26
161.0973 C11H13O- 1 161.0972 0.82
171.0817 C12H11O- 1 171.0815 0.89
173.0971 C12H13O- 1 173.0972 -0.28
184.0897 C13H12O- 1 184.0894 1.88
197.0977 C14H13O- 1 197.0972 2.44
199.1131 C14H15O- 1 199.1128 1.51
211.1132 C15H15O- 1 211.1128 1.62
212.1206 C15H16O- 1 212.1207 -0.11
213.1286 C15H17O- 1 213.1285 0.76
223.1127 C16H15O- 1 223.1128 -0.44
225.1286 C16H17O- 1 225.1285 0.63
227.1441 C16H19O- 1 227.1441 -0.17
239.1439 C17H19O- 1 239.1441 -0.79
249.1285 C18H17O- 1 249.1285 -0.12
251.1444 C18H19O- 1 251.1441 0.84
262.1236 C18H16NO- 1 262.1237 -0.41
263.132 C18H17NO- 1 263.1316 1.74
264.1392 C18H18NO- 1 264.1394 -0.64
265.1601 C19H21O- 1 265.1598 1.14
267.1392 C18H19O2- 1 267.1391 0.7
269.1549 C18H21O2- 1 269.1547 0.84
274.1235 C19H16NO- 1 274.1237 -0.72
275.132 C19H17NO- 1 275.1316 1.7
276.1395 C19H18NO- 1 276.1394 0.3
277.147 C19H19NO- 1 277.1472 -0.84
290.1554 C20H20NO- 1 290.155 1.11
292.1709 C20H22NO- 1 292.1707 0.59
310.1815 C20H24NO2- 1 310.1813 0.67
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
66.035 8373.7 10
80.0507 11471.6 14
106.0665 4172.6 5
109.066 4309.4 5
130.0175 1124.7 1
130.0661 4558.6 5
131.0137 981.3 1
131.0867 1464.7 1
132.082 45542.4 59
144.0821 1281.9 1
145.0659 4647.2 6
147.0816 2611 3
155.0866 1233.9 1
157.0658 841.7 1
159.0816 22234.2 28
161.0973 10826.3 14
171.0817 5038.6 6
173.0971 250379.2 324
184.0897 1395.5 1
197.0977 952.6 1
199.1131 7618.6 9
211.1132 4117.4 5
212.1206 1447.7 1
213.1286 12588.7 16
223.1127 2603.1 3
225.1286 15121.4 19
227.1441 1460.6 1
239.1439 965.1 1
249.1285 5719.4 7
251.1444 9055.1 11
262.1236 4887.7 6
263.132 8821.3 11
264.1392 5129.8 6
265.1601 908.3 1
267.1392 4830.3 6
269.1549 38381.2 49
274.1235 5620.9 7
275.132 2388.8 3
276.1395 16556.4 21
277.147 1399.7 1
290.1554 29864.3 38
292.1709 770139.7 999
310.1815 30445.9 39
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