ACCESSION: MSBNK-Eawag-EQ306505
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0a4i-2900000000-1ab441ecf33d9bff3b6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
53.0387 C4H5+ 1 53.0386 2.14
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 2.06
57.0699 C4H9+ 1 57.0699 0.76
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 0.05
69.0335 C4H5O+ 1 69.0335 -0.6
69.0699 C5H9+ 1 69.0699 0.34
71.0491 C4H7O+ 1 71.0491 -0.86
71.0857 C5H11+ 1 71.0855 1.73
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 0.48
81.0699 C6H9+ 1 81.0699 0.29
83.0491 C5H7O+ 1 83.0491 -0.38
83.0856 C6H11+ 1 83.0855 0.76
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 -0.29
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 -0.28
97.0649 C6H9O+ 1 97.0648 0.6
103.0542 C8H7+ 1 103.0542 0.23
105.0448 C6H5N2+ 1 105.0447 1.19
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 0.08
109.0647 C7H9O+ 1 109.0648 -0.65
109.1012 C8H13+ 1 109.1012 0.03
111.0804 C7H11O+ 1 111.0804 -0.19
115.0542 C9H7+ 1 115.0542 -0.06
116.0619 C9H8+ 1 116.0621 -1.05
117.0698 C9H9+ 1 117.0699 -0.48
118.0775 C9H10+ 1 118.0777 -1.54
119.0491 C8H7O+ 1 119.0491 -0.18
119.0855 C9H11+ 1 119.0855 0.2
121.0647 C8H9O+ 1 121.0648 -0.42
121.1012 C9H13+ 1 121.1012 0.11
123.0805 C8H11O+ 1 123.0804 0.48
123.1168 C9H15+ 1 123.1168 0.03
128.062 C10H8+ 1 128.0621 -0.01
129.0699 C10H9+ 1 129.0699 0.26
130.0778 C10H10+ 1 130.0777 0.68
131.0493 C9H7O+ 1 131.0491 0.98
131.0856 C10H11+ 1 131.0855 0.25
132.0571 C9H8O+ 1 132.057 0.63
133.0648 C9H9O+ 1 133.0648 0.22
133.1012 C10H13+ 1 133.1012 -0.05
134.0682 C4H10N2O3+ 1 134.0686 -2.79
135.0805 C9H11O+ 1 135.0804 0.21
135.1168 C10H15+ 1 135.1168 -0.2
137.0961 C9H13O+ 1 137.0961 0.43
141.0698 C11H9+ 1 141.0699 -0.61
142.0779 C11H10+ 1 142.0777 1.33
143.0856 C11H11+ 1 143.0855 0.86
144.0571 C10H8O+ 1 144.057 0.93
144.0934 C11H12+ 1 144.0934 0.4
145.0649 C10H9O+ 1 145.0648 0.47
145.1012 C11H13+ 1 145.1012 0.37
146.0681 C5H10N2O3+ 1 146.0686 -3.65
146.0731 C10H10O+ 1 146.0726 3.24
147.0804 C10H11O+ 1 147.0804 -0.28
149.0601 C9H9O2+ 1 149.0597 2.64
149.0961 C10H13O+ 1 149.0961 0.33
152.0623 C12H8+ 1 152.0621 1.3
153.0701 C12H9+ 1 153.0699 1.13
154.0777 C12H10+ 1 154.0777 -0.01
155.0606 C10H7N2+ 1 155.0604 1.13
155.0854 C12H11+ 1 155.0855 -1.14
156.0936 C12H12+ 1 156.0934 1.65
157.0649 C11H9O+ 1 157.0648 0.63
157.1011 C12H13+ 1 157.1012 -0.55
158.073 C11H10O+ 1 158.0726 2.36
159.0805 C11H11O+ 1 159.0804 0.31
159.1169 C12H15+ 1 159.1168 0.21
160.089 C11H12O+ 1 160.0883 4.77
161.0965 C11H13O+ 1 161.0961 2.23
165.0698 C13H9+ 1 165.0699 -0.22
166.0779 C13H10+ 1 166.0777 0.95
167.0858 C13H11+ 1 167.0855 1.52
169.0648 C12H9O+ 1 169.0648 0.05
169.0762 C11H9N2+ 1 169.076 0.74
169.1012 C13H13+ 1 169.1012 0.37
170.0727 C12H10O+ 1 170.0726 0.37
171.0802 C12H11O+ 1 171.0804 -1.18
171.1173 C13H15+ 1 171.1168 2.53
172.0839 C7H12N2O3+ 1 172.0842 -1.82
173.0962 C12H13O+ 1 173.0961 0.63
175.112 C12H15O+ 1 175.1117 1.53
177.0699 C14H9+ 1 177.0699 -0.04
177.1278 C12H17O+ 1 177.1274 2.08
178.0778 C14H10+ 1 178.0777 0.5
179.0856 C14H11+ 1 179.0855 0.46
181.0647 C13H9O+ 1 181.0648 -0.34
181.1008 C14H13+ 1 181.1012 -1.92
182.0731 C13H10O+ 1 182.0726 2.55
183.0805 C13H11O+ 1 183.0804 0.32
184.089 C13H12O+ 1 184.0883 3.82
185.0961 C13H13O+ 1 185.0961 -0.06
186.0996 C8H14N2O3+ 1 186.0999 -1.79
189.0697 C15H9+ 1 189.0699 -0.83
189.1274 C13H17O+ 1 189.1274 -0.01
191.0852 C15H11+ 1 191.0855 -1.5
193.1015 C15H13+ 1 193.1012 1.78
194.0728 C14H10O+ 1 194.0726 1.2
195.0804 C14H11O+ 1 195.0804 -0.26
196.0883 C14H12O+ 1 196.0883 0.38
197.0967 C14H13O+ 1 197.0961 2.94
198.1042 C14H14O+ 1 198.1039 1.43
199.1077 C9H15N2O3+ 1 199.1077 -0.09
205.1011 C16H13+ 1 205.1012 -0.28
207.0807 C15H11O+ 1 207.0804 1.2
208.0885 C15H12O+ 1 208.0883 1.03
209.0962 C15H13O+ 1 209.0961 0.47
210.1047 C15H14O+ 1 210.1039 3.97
211.1116 C15H15O+ 1 211.1117 -0.48
213.1274 C15H17O+ 1 213.1274 0.18
214.1308 C10H18N2O3+ 1 214.1312 -1.98
221.0963 C16H13O+ 1 221.0961 0.81
222.1048 C16H14O+ 1 222.1039 4.2
223.0274 C13H5NO3+ 1 223.0264 4.46
223.1118 C16H15O+ 1 223.1117 0.08
225.0431 C13H7NO3+ 1 225.042 4.87
235.112 C17H15O+ 1 235.1117 0.97
249.1285 C18H17O+ 1 249.1274 4.53
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
53.0022 573.5 1
53.0387 3192.2 6
55.0179 1445.9 3
55.0543 2807 5
57.0699 1010.8 2
65.0386 7017 14
67.0542 45438.1 95
69.0335 1595 3
69.0699 6835.7 14
71.0491 5199.8 10
71.0857 566 1
77.0385 5872.1 12
79.0542 81400.7 171
81.0335 5932.9 12
81.0699 41776.3 88
83.0491 3185 6
83.0856 1183 2
91.0542 93817.4 198
93.0699 43062.5 90
95.0491 56696.1 119
95.0855 24141.6 50
97.0649 5464.6 11
103.0542 22048.7 46
105.0448 12610.3 26
105.0699 87119.6 183
107.0491 473100.5 999
109.0647 6407.6 13
109.1012 44324 93
111.0804 3267.7 6
115.0542 24853.9 52
116.0619 10862.7 22
117.0698 30141.1 63
118.0775 890 1
119.0491 1254.8 2
119.0855 16973.4 35
121.0647 30009.4 63
121.1012 3616.3 7
123.0805 4089.3 8
123.1168 900.8 1
128.062 18067.4 38
129.0699 30273.6 63
130.0778 7089.9 14
131.0493 11350.1 23
131.0856 38756.4 81
132.0571 3579 7
133.0648 79235.3 167
133.1012 8349.7 17
134.0682 3621.2 7
135.0805 4985.7 10
135.1168 1313.9 2
137.0961 8659.2 18
141.0698 14152.9 29
142.0779 7835.8 16
143.0856 14151.9 29
144.0571 22254.9 46
144.0934 8075.8 17
145.0649 26862.3 56
145.1012 6004.5 12
146.0681 2651.6 5
146.0731 1036 2
147.0804 16784.1 35
149.0601 1302.6 2
149.0961 1353.8 2
152.0623 4162.3 8
153.0701 6530 13
154.0777 2862.3 6
155.0606 3330.3 7
155.0854 5485.8 11
156.0936 3835.1 8
157.0649 39376.1 83
157.1011 6944.8 14
158.073 3329.6 7
159.0805 39150.1 82
159.1169 3957.3 8
160.089 1353.2 2
161.0965 2344 4
165.0698 12121.3 25
166.0779 3121.1 6
167.0858 5844.8 12
169.0648 2466.4 5
169.0762 3205 6
169.1012 1281 2
170.0727 3185 6
171.0802 8921.2 18
171.1173 3092.1 6
172.0839 1326.7 2
173.0962 5833.7 12
175.112 1093.1 2
177.0699 2736.9 5
177.1278 808.5 1
178.0778 3181 6
179.0856 6907.1 14
181.0647 6116.3 12
181.1008 699.9 1
182.0731 5665.8 11
183.0805 7941.9 16
184.089 864.5 1
185.0961 3767.5 7
186.0996 937.4 1
189.0697 919.7 1
189.1274 1623.9 3
191.0852 2784.2 5
193.1015 1231.8 2
194.0728 7236.2 15
195.0804 8191.1 17
196.0883 2746.6 5
197.0967 4720.8 9
198.1042 1368.6 2
199.1077 852.3 1
205.1011 1116.9 2
207.0807 3100.5 6
208.0885 3178.9 6
209.0962 4519.5 9
210.1047 960.9 2
211.1116 869.5 1
213.1274 3747.2 7
214.1308 6496.6 13
221.0963 2697.9 5
222.1048 824 1
223.0274 3884.2 8
223.1118 831.3 1
225.0431 8497.8 17
235.112 1504.2 3
249.1285 743.1 1
//
