ACCESSION: MSBNK-Eawag-EQ306501
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3065
CH$NAME: 17a-Ethynylestradiol
CH$NAME: Ethinyl Estradiol
CH$NAME: 17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H24O2
CH$EXACT_MASS: 296.17763
CH$SMILES: Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C
CH$IUPAC: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
CH$LINK: CAS
57-63-6
CH$LINK: PUBCHEM
CID:3285
CH$LINK: INCHIKEY
BFPYWIDHMRZLRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5770
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 10.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1744
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0002-0690000000-13ddcde1e22b6656f668
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.55
69.0698 C5H9+ 1 69.0699 -0.68
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 0.04
83.049 C5H7O+ 1 83.0491 -1.46
83.0855 C6H11+ 1 83.0855 -0.2
85.0648 C5H9O+ 1 85.0648 -0.13
91.0539 C7H7+ 1 91.0542 -3.48
93.0699 C7H9+ 1 93.0699 -0.29
95.049 C6H7O+ 1 95.0491 -1.59
95.0855 C7H11+ 1 95.0855 -0.39
97.0648 C6H9O+ 1 97.0648 -0.01
97.1011 C7H13+ 1 97.1012 -0.38
105.0699 C8H9+ 1 105.0699 0.6
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 0.22
109.0648 C7H9O+ 1 109.0648 -0.38
109.1011 C8H13+ 1 109.1012 -0.34
111.0805 C7H11O+ 1 111.0804 0.17
117.0698 C9H9+ 1 117.0699 -0.31
119.0491 C8H7O+ 1 119.0491 -0.68
119.0855 C9H11+ 1 119.0855 -0.14
121.0647 C8H9O+ 1 121.0648 -0.59
121.1012 C9H13+ 1 121.1012 0.11
123.044 C7H7O2+ 1 123.0441 -0.45
123.0805 C8H11O+ 1 123.0804 0.23
123.1164 C9H15+ 1 123.1168 -3.55
124.0883 C8H12O+ 1 124.0883 0.11
125.0916 C3H13N2O3+ 1 125.0921 -3.99
127.0753 C7H11O2+ 1 127.0754 -0.76
131.0492 C9H7O+ 1 131.0491 0.68
131.0856 C10H11+ 1 131.0855 0.79
133.0648 C9H9O+ 1 133.0648 -0.01
133.1012 C10H13+ 1 133.1012 0.32
135.0802 C9H11O+ 1 135.0804 -1.56
135.1168 C10H15+ 1 135.1168 -0.2
136.0883 C9H12O+ 1 136.0883 0.32
137.0963 C9H13O+ 1 137.0961 1.23
143.0855 C11H11+ 1 143.0855 -0.33
145.0648 C10H9O+ 1 145.0648 0.06
145.1012 C11H13+ 1 145.1012 0.23
147.0805 C10H11O+ 1 147.0804 0.13
147.1169 C11H15+ 1 147.1168 0.7
149.0598 C9H9O2+ 1 149.0597 0.3
149.0962 C10H13O+ 1 149.0961 0.53
149.1326 C11H17+ 1 149.1325 0.89
151.1118 C10H15O+ 1 151.1117 0.25
157.0649 C11H9O+ 1 157.0648 0.69
157.1012 C12H13+ 1 157.1012 0.02
159.0805 C11H11O+ 1 159.0804 0.37
159.1169 C12H15+ 1 159.1168 0.21
161.0963 C11H13O+ 1 161.0961 1.05
161.1324 C12H17+ 1 161.1325 -0.66
163.0756 C10H11O2+ 1 163.0754 1.74
163.1115 C11H15O+ 1 163.1117 -1.73
169.065 C12H9O+ 1 169.0648 1.23
169.1004 C13H13+ 1 169.1012 -4.83
171.0804 C12H11O+ 1 171.0804 -0.01
171.1168 C13H15+ 1 171.1168 -0.27
172.1245 C13H16+ 1 172.1247 -0.77
173.0962 C12H13O+ 1 173.0961 0.86
173.1325 C13H17+ 1 173.1325 0.02
175.1118 C12H15O+ 1 175.1117 0.22
175.1482 C13H19+ 1 175.1481 0.65
177.1276 C12H17O+ 1 177.1274 1.01
183.0805 C13H11O+ 1 183.0804 0.37
185.0962 C13H13O+ 1 185.0961 0.59
185.1327 C14H17+ 1 185.1325 1.2
187.1119 C13H15O+ 1 187.1117 0.85
189.1275 C13H17O+ 1 189.1274 0.31
191.1434 C13H19O+ 1 191.143 1.72
195.0804 C14H11O+ 1 195.0804 -0.21
197.0962 C14H13O+ 1 197.0961 0.65
198.1041 C14H14O+ 1 198.1039 0.98
199.1116 C14H15O+ 1 199.1117 -0.51
201.0907 C13H13O2+ 1 201.091 -1.52
201.1272 C14H17O+ 1 201.1274 -1
203.1067 C13H15O2+ 1 203.1067 0.02
203.1431 C14H19O+ 1 203.143 0.09
209.0962 C15H13O+ 1 209.0961 0.52
211.1119 C15H15O+ 1 211.1117 0.61
213.1275 C15H17O+ 1 213.1274 0.56
214.1307 C10H18N2O3+ 1 214.1312 -2.17
215.1068 C14H15O2+ 1 215.1067 0.48
223.1117 C16H15O+ 1 223.1117 -0.01
225.1276 C16H17O+ 1 225.1274 0.79
227.1435 C16H19O+ 1 227.143 2.06
229.1582 C16H21O+ 1 229.1587 -2.36
236.1185 C17H16O+ 1 236.1196 -4.47
237.1274 C17H17O+ 1 237.1274 -0.01
239.1433 C17H19O+ 1 239.143 1
240.1463 C12H20N2O3+ 1 240.1468 -2.35
251.1431 C18H19O+ 1 251.143 0.31
251.1794 C19H23+ 1 251.1794 0.01
253.1595 C18H21O+ 1 253.1587 3.27
261.1486 C16H21O3+ 1 261.1485 0.26
261.1637 C20H21+ 1 261.1638 -0.14
279.1744 C20H23O+ 1 279.1743 0.21
297.1848 C20H25O2+ 1 297.1849 -0.19
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
67.0542 1494.5 1
69.0698 1310.9 1
79.0542 3747.4 4
81.0699 9546.9 12
83.049 874.7 1
83.0855 1666.4 2
85.0648 5745.5 7
91.0539 4808.4 6
93.0699 9661.4 12
95.049 975.2 1
95.0855 13686.9 17
97.0648 2994 3
97.1011 1336.7 1
105.0699 9363.1 12
107.0491 131892.8 173
107.0855 10011.5 13
109.0648 4530.5 5
109.1011 13484.7 17
111.0805 7344.2 9
117.0698 4436.9 5
119.0491 956.9 1
119.0855 9550.7 12
121.0647 24324.9 31
121.1012 8587.5 11
123.044 2853.2 3
123.0805 5975.2 7
123.1164 1438.7 1
124.0883 2878.5 3
125.0916 776.9 1
127.0753 4063.8 5
131.0492 1496 1
131.0856 9079.4 11
133.0648 53680.6 70
133.1012 30835.9 40
135.0802 4718 6
135.1168 15315.2 20
136.0883 1090.8 1
137.0963 10289.8 13
143.0855 2703.5 3
145.0648 12393.3 16
145.1012 9315.5 12
147.0805 28237.3 37
147.1169 9926.9 13
149.0598 9710.6 12
149.0962 3937 5
149.1326 12463.3 16
151.1118 4252.6 5
157.0649 26969.1 35
157.1012 2730.4 3
159.0805 42760 56
159.1169 101670.6 133
161.0963 7958.5 10
161.1324 1608.4 2
163.0756 1335.9 1
163.1115 3120.8 4
169.065 1239.5 1
169.1004 991.8 1
171.0804 12929.6 16
171.1168 12154.8 15
172.1245 1621 2
173.0962 9186.1 12
173.1325 17252.2 22
175.1118 3788.3 4
175.1482 1252 1
177.1276 10901.8 14
183.0805 19808.3 25
185.0962 23436.3 30
185.1327 13942.2 18
187.1119 11138.1 14
189.1275 4701.2 6
191.1434 6789 8
195.0804 4868.9 6
197.0962 25623.1 33
198.1041 1092.6 1
199.1116 12863.1 16
201.0907 1510.8 1
201.1272 3820.1 5
203.1067 1415.9 1
203.1431 3902.8 5
209.0962 17945 23
211.1119 12678.3 16
213.1275 13587 17
214.1307 22554.1 29
215.1068 15782.7 20
223.1117 28204.6 36
225.1276 9107.5 11
227.1435 4790 6
229.1582 7734.2 10
236.1185 875.8 1
237.1274 17888.9 23
239.1433 15377 20
240.1463 3320.3 4
251.1431 21744.3 28
251.1794 3456 4
253.1595 5244.5 6
261.1486 1207 1
261.1637 1153.4 1
279.1744 160062.4 209
297.1848 761599.6 999
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