ACCESSION: MSBNK-Eawag-EQ306504
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-2900000000-6e1740db93f0187037f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.3
53.0023 C3HO+ 1 53.0022 1.87
53.0386 C4H5+ 1 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 1.33
57.0699 C4H9+ 1 57.0699 0.23
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 -0.02
74.0965 C4H12N+ 1 74.0964 0.33
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 0.04
83.0492 C5H7O+ 1 83.0491 0.23
83.0855 C6H11+ 1 83.0855 0.04
85.0648 C5H9O+ 1 85.0648 -0.25
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 0.09
95.0855 C7H11+ 1 95.0855 -0.28
97.0648 C6H9O+ 1 97.0648 -0.32
97.1012 C7H13+ 1 97.1012 0.03
99.0806 C6H11O+ 1 99.0804 1.4
103.0542 C8H7+ 1 103.0542 0.03
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 0.08
109.0648 C7H9O+ 1 109.0648 -0.2
109.1012 C8H13+ 1 109.1012 0.21
111.0806 C7H11O+ 1 111.0804 1.43
115.0542 C9H7+ 1 115.0542 0.2
116.0623 C9H8+ 1 116.0621 1.88
117.0699 C9H9+ 1 117.0699 -0.23
118.0779 C9H10+ 1 118.0777 1.76
119.0492 C8H7O+ 1 119.0491 0.75
119.0855 C9H11+ 1 119.0855 0.11
121.0648 C8H9O+ 1 121.0648 -0.26
121.1011 C9H13+ 1 121.1012 -0.88
123.044 C7H7O2+ 1 123.0441 -0.37
123.0805 C8H11O+ 1 123.0804 0.8
128.062 C10H8+ 1 128.0621 -0.48
129.0698 C10H9+ 1 129.0699 -0.28
130.0778 C10H10+ 1 130.0777 0.76
131.0493 C9H7O+ 1 131.0491 0.98
131.0856 C10H11+ 1 131.0855 0.48
132.0571 C9H8O+ 1 132.057 1.09
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 0.4
134.0683 C4H10N2O3+ 1 134.0686 -2.49
135.0805 C9H11O+ 1 135.0804 0.36
135.1169 C10H15+ 1 135.1168 0.47
137.0961 C9H13O+ 1 137.0961 0.28
141.07 C11H9+ 1 141.0699 0.8
142.0778 C11H10+ 1 142.0777 0.76
143.0857 C11H11+ 1 143.0855 1.07
144.057 C10H8O+ 1 144.057 0.51
144.0935 C11H12+ 1 144.0934 1.31
145.0649 C10H9O+ 1 145.0648 0.68
145.1012 C11H13+ 1 145.1012 0.16
146.0679 C5H10N2O3+ 1 146.0686 -4.75
146.073 C10H10O+ 1 146.0726 2.35
147.0805 C10H11O+ 1 147.0804 0.33
147.1168 C11H15+ 1 147.1168 0.16
149.0599 C9H9O2+ 1 149.0597 0.97
149.0963 C10H13O+ 1 149.0961 1.13
149.1325 C11H17+ 1 149.1325 -0.11
153.07 C12H9+ 1 153.0699 0.67
154.078 C12H10+ 1 154.0777 1.87
155.0857 C12H11+ 1 155.0855 1.12
156.0934 C12H12+ 1 156.0934 0.63
157.0649 C11H9O+ 1 157.0648 0.56
157.1013 C12H13+ 1 157.1012 1.1
158.0682 C6H10N2O3+ 1 158.0686 -2.62
158.073 C11H10O+ 1 158.0726 2.49
159.0805 C11H11O+ 1 159.0804 0.12
159.1168 C12H15+ 1 159.1168 0.08
160.0884 C11H12O+ 1 160.0883 1.15
161.1322 C12H17+ 1 161.1325 -1.91
163.0755 C10H11O2+ 1 163.0754 1.07
163.112 C11H15O+ 1 163.1117 1.52
165.0698 C13H9+ 1 165.0699 -0.59
166.0778 C13H10+ 1 166.0777 0.71
167.0856 C13H11+ 1 167.0855 0.2
169.0646 C12H9O+ 1 169.0648 -1.31
169.0762 C11H9N2+ 1 169.076 0.98
169.101 C13H13+ 1 169.1012 -1.28
170.0728 C12H10O+ 1 170.0726 1.02
171.0805 C12H11O+ 1 171.0804 0.05
171.1167 C13H15+ 1 171.1168 -0.86
172.0836 C7H12N2O3+ 1 172.0842 -4.03
172.1247 C13H16+ 1 172.1247 0.22
173.0963 C12H13O+ 1 173.0961 1.2
173.1328 C13H17+ 1 173.1325 1.81
177.1276 C12H17O+ 1 177.1274 1.06
178.0775 C14H10+ 1 178.0777 -1.25
179.0858 C14H11+ 1 179.0855 1.75
181.065 C13H9O+ 1 181.0648 1.15
181.1012 C14H13+ 1 181.1012 0.24
182.0727 C13H10O+ 1 182.0726 0.46
183.0807 C13H11O+ 1 183.0804 1.52
184.0888 C13H12O+ 1 184.0883 2.95
185.0968 C13H13O+ 1 185.0961 4.1
186.0994 C8H14N2O3+ 1 186.0999 -2.49
187.1118 C13H15O+ 1 187.1117 0.26
189.1276 C13H17O+ 1 189.1274 1.1
191.0859 C15H11+ 1 191.0855 1.95
193.1012 C15H13+ 1 193.1012 -0.09
194.0726 C14H10O+ 1 194.0726 -0.14
195.0805 C14H11O+ 1 195.0804 0.1
196.088 C14H12O+ 1 196.0883 -1.41
197.0961 C14H13O+ 1 197.0961 -0.16
198.1037 C14H14O+ 1 198.1039 -1.24
199.1119 C14H15O+ 1 199.1117 0.95
207.0808 C15H11O+ 1 207.0804 1.64
208.089 C15H12O+ 1 208.0883 3.62
209.0962 C15H13O+ 1 209.0961 0.57
210.1035 C15H14O+ 1 210.1039 -1.98
211.1114 C15H15O+ 1 211.1117 -1.71
213.1275 C15H17O+ 1 213.1274 0.32
214.1308 C10H18N2O3+ 1 214.1312 -1.84
215.1068 C14H15O2+ 1 215.1067 0.62
221.0961 C16H13O+ 1 221.0961 -0.14
222.1046 C16H14O+ 1 222.1039 2.94
223.1119 C16H15O+ 1 223.1117 0.67
224.1199 C16H16O+ 1 224.1196 1.53
225.0428 C13H7NO3+ 1 225.042 3.4
225.1278 C16H17O+ 1 225.1274 1.9
235.112 C17H15O+ 1 235.1117 1.1
236.1199 C17H16O+ 1 236.1196 1.5
237.1271 C17H17O+ 1 237.1274 -1.19
251.1435 C18H19O+ 1 251.143 1.86
264.1516 C19H20O+ 1 264.1509 2.93
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
51.0229 527.6 1
53.0023 536.8 1
53.0386 875.5 1
55.0179 1017.9 2
55.0543 981 2
57.0699 1149 2
65.0386 3331.4 6
67.0542 37105.4 77
69.0699 6310.7 13
71.0491 4986.8 10
74.0965 760.2 1
77.0386 3899.6 8
79.0542 47670.7 99
81.0335 4719 9
81.0699 45377.8 94
83.0492 3861.9 8
83.0855 3180.1 6
85.0648 1656.7 3
91.0542 61208.6 127
93.0699 46451.6 96
95.0491 26401.9 55
95.0855 28981.1 60
97.0648 6669.8 13
97.1012 903.1 1
99.0806 875.1 1
103.0542 14460.8 30
105.0448 4992.7 10
105.0699 72550.6 151
107.0491 478668.1 999
109.0648 10414.3 21
109.1012 52062.1 108
111.0806 5959.4 12
115.0542 9460.4 19
116.0623 1541.9 3
117.0699 36552.1 76
118.0779 635.2 1
119.0492 3355 7
119.0855 23606.2 49
121.0648 48592.5 101
121.1011 6665 13
123.044 740.5 1
123.0805 7662.7 15
128.062 5786.3 12
129.0698 23798.9 49
130.0778 5614.3 11
131.0493 8714.7 18
131.0856 45809.9 95
132.0571 1370.9 2
133.0648 97439.8 203
133.1012 15839.3 33
134.0683 3677.2 7
135.0805 7041.9 14
135.1169 5178.7 10
137.0961 25736.8 53
141.07 6915.2 14
142.0778 4595.6 9
143.0857 15084.4 31
144.057 11974.9 24
144.0935 9048.1 18
145.0649 26799.4 55
145.1012 11551.5 24
146.0679 1397.1 2
146.073 1271 2
147.0805 26173.6 54
147.1168 3760.8 7
149.0599 767.3 1
149.0963 2568.3 5
149.1325 3474.3 7
153.07 4325.5 9
154.078 1080.7 2
155.0857 4187.9 8
156.0934 2535.2 5
157.0649 42080.5 87
157.1013 11883.3 24
158.0682 3348.3 6
158.073 2909.4 6
159.0805 73535 153
159.1168 17454.8 36
160.0884 3544 7
161.1322 923.6 1
163.0755 1114.4 2
163.112 1275.6 2
165.0698 5807 12
166.0778 1562 3
167.0856 4343.6 9
169.0646 2736.5 5
169.0762 2861.2 5
169.101 2748.1 5
170.0728 1158.9 2
171.0805 13993.7 29
171.1167 8571.2 17
172.0836 2322.2 4
172.1247 3629.1 7
173.0963 9850.1 20
173.1328 1161.7 2
177.1276 836.1 1
178.0775 1262 2
179.0858 6315.6 13
181.065 3780.2 7
181.1012 3707.6 7
182.0727 4667.4 9
183.0807 11694.7 24
184.0888 996.5 2
185.0968 10135.9 21
186.0994 820.6 1
187.1118 1470.9 3
189.1276 5278 11
191.0859 1888.8 3
193.1012 1021.8 2
194.0726 4506 9
195.0805 7254 15
196.088 4785.1 9
197.0961 12246.8 25
198.1037 1262.5 2
199.1119 4381.6 9
207.0808 891.2 1
208.089 4951.3 10
209.0962 12330.9 25
210.1035 1388.8 2
211.1114 5747.5 11
213.1275 10318.7 21
214.1308 22287.9 46
215.1068 1124.9 2
221.0961 858 1
222.1046 1158.2 2
223.1119 7494 15
224.1199 836.7 1
225.0428 5809.4 12
225.1278 2691.3 5
235.112 1633.3 3
236.1199 1556.3 3
237.1271 1398.7 2
251.1435 1044.3 2
264.1516 859.9 1
//
