ACCESSION: MSBNK-Eawag-EQ306503
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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-1900000000-7212fb5aa41276b65406
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 2.34
55.0543 C4H7+ 1 55.0542 0.97
57.07 C4H9+ 1 57.0699 1.63
59.0493 C3H7O+ 1 59.0491 3.37
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 0.35
69.0334 C4H5O+ 1 69.0335 -1.18
69.0699 C5H9+ 1 69.0699 0.05
71.0491 C4H7O+ 1 71.0491 -0.16
77.0384 C6H5+ 1 77.0386 -2.29
79.0542 C6H7+ 1 79.0542 0.3
81.0335 C5H5O+ 1 81.0335 -0.01
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 0.11
83.0855 C6H11+ 1 83.0855 0.16
85.0648 C5H9O+ 1 85.0648 -0.25
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
95.0855 C7H11+ 1 95.0855 -0.07
97.0649 C6H9O+ 1 97.0648 0.71
97.1012 C7H13+ 1 97.1012 -0.07
99.0806 C6H11O+ 1 99.0804 1.5
103.0542 C8H7+ 1 103.0542 0.23
105.0699 C8H9+ 1 105.0699 0.41
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 0.03
109.0649 C7H9O+ 1 109.0648 0.54
109.1012 C8H13+ 1 109.1012 0.21
111.0806 C7H11O+ 1 111.0804 1.07
115.0541 C9H7+ 1 115.0542 -1.54
116.0619 C9H8+ 1 116.0621 -1.22
117.0699 C9H9+ 1 117.0699 0.11
119.0493 C8H7O+ 1 119.0491 1.17
119.0855 C9H11+ 1 119.0855 0.03
121.0648 C8H9O+ 1 121.0648 -0.09
121.1012 C9H13+ 1 121.1012 0.52
123.0439 C7H7O2+ 1 123.0441 -1.1
123.0804 C8H11O+ 1 123.0804 -0.66
123.117 C9H15+ 1 123.1168 1.57
124.0883 C8H12O+ 1 124.0883 0.27
127.0753 C7H11O2+ 1 127.0754 -0.13
128.062 C10H8+ 1 128.0621 -0.01
129.0699 C10H9+ 1 129.0699 0.26
130.0778 C10H10+ 1 130.0777 0.99
131.0493 C9H7O+ 1 131.0491 0.83
131.0856 C10H11+ 1 131.0855 0.71
132.0573 C9H8O+ 1 132.057 2.6
133.0648 C9H9O+ 1 133.0648 0.22
133.1012 C10H13+ 1 133.1012 0.02
134.0681 C4H10N2O3+ 1 134.0686 -3.83
135.0806 C9H11O+ 1 135.0804 0.88
135.1168 C10H15+ 1 135.1168 0.17
137.0962 C9H13O+ 1 137.0961 0.5
141.07 C11H9+ 1 141.0699 0.73
142.0777 C11H10+ 1 142.0777 0.2
143.0856 C11H11+ 1 143.0855 0.3
144.0571 C10H8O+ 1 144.057 1.07
144.0934 C11H12+ 1 144.0934 0.33
145.0649 C10H9O+ 1 145.0648 0.4
145.1012 C11H13+ 1 145.1012 0.44
146.0729 C10H10O+ 1 146.0726 1.74
147.0805 C10H11O+ 1 147.0804 0.26
147.1167 C11H15+ 1 147.1168 -0.93
149.0598 C9H9O2+ 1 149.0597 0.3
149.0962 C10H13O+ 1 149.0961 0.86
149.1326 C11H17+ 1 149.1325 0.49
151.1119 C10H15O+ 1 151.1117 1.25
153.0694 C12H9+ 1 153.0699 -3.38
155.0855 C12H11+ 1 155.0855 -0.11
156.0936 C12H12+ 1 156.0934 1.59
157.0649 C11H9O+ 1 157.0648 0.76
157.1013 C12H13+ 1 157.1012 0.78
158.0678 C6H10N2O3+ 1 158.0686 -4.77
159.0805 C11H11O+ 1 159.0804 0.49
159.1169 C12H15+ 1 159.1168 0.21
160.0889 C11H12O+ 1 160.0883 4.21
161.0966 C11H13O+ 1 161.0961 3.16
161.1326 C12H17+ 1 161.1325 1.01
163.0752 C10H11O2+ 1 163.0754 -0.83
163.112 C11H15O+ 1 163.1117 1.77
165.07 C13H9+ 1 165.0699 0.75
167.0856 C13H11+ 1 167.0855 0.2
169.0647 C12H9O+ 1 169.0648 -0.6
169.1011 C13H13+ 1 169.1012 -0.22
170.0727 C12H10O+ 1 170.0726 0.26
171.0805 C12H11O+ 1 171.0804 0.4
171.1168 C13H15+ 1 171.1168 0.13
172.1249 C13H16+ 1 172.1247 1.33
173.0964 C12H13O+ 1 173.0961 2.01
173.1326 C13H17+ 1 173.1325 0.42
175.1119 C12H15O+ 1 175.1117 0.91
177.1273 C12H17O+ 1 177.1274 -0.8
178.0775 C14H10+ 1 178.0777 -0.91
179.0856 C14H11+ 1 179.0855 0.35
181.065 C13H9O+ 1 181.0648 0.88
181.1013 C14H13+ 1 181.1012 0.46
182.0729 C13H10O+ 1 182.0726 1.83
183.0805 C13H11O+ 1 183.0804 0.32
184.0887 C13H12O+ 1 184.0883 2.57
185.0963 C13H13O+ 1 185.0961 1.18
185.1324 C14H17+ 1 185.1325 -0.25
187.112 C13H15O+ 1 187.1117 1.38
189.1275 C13H17O+ 1 189.1274 0.31
193.1012 C15H13+ 1 193.1012 0.28
194.0727 C14H10O+ 1 194.0726 0.43
195.0806 C14H11O+ 1 195.0804 0.92
196.0884 C14H12O+ 1 196.0883 0.48
197.0962 C14H13O+ 1 197.0961 0.4
199.1118 C14H15O+ 1 199.1117 0.09
201.128 C14H17O+ 1 201.1274 3.17
203.1436 C14H19O+ 1 203.143 2.95
205.102 C16H13+ 1 205.1012 4.26
208.0885 C15H12O+ 1 208.0883 0.93
209.0964 C15H13O+ 1 209.0961 1.24
210.1044 C15H14O+ 1 210.1039 2.16
211.1119 C15H15O+ 1 211.1117 0.51
213.1274 C15H17O+ 1 213.1274 0.23
214.1308 C10H18N2O3+ 1 214.1312 -1.75
215.1067 C14H15O2+ 1 215.1067 0.02
221.0958 C16H13O+ 1 221.0961 -1.27
222.1037 C16H14O+ 1 222.1039 -0.88
223.1119 C16H15O+ 1 223.1117 0.53
224.12 C16H16O+ 1 224.1196 1.76
225.1274 C16H17O+ 1 225.1274 -0.01
227.143 C16H19O+ 1 227.143 -0.05
235.1119 C17H15O+ 1 235.1117 0.84
236.1201 C17H16O+ 1 236.1196 2.43
237.1277 C17H17O+ 1 237.1274 1.3
239.1434 C17H19O+ 1 239.143 1.46
249.1271 C18H17O+ 1 249.1274 -1.09
250.1358 C18H18O+ 1 250.1352 2.25
251.1433 C18H19O+ 1 251.143 1.11
251.1798 C19H23+ 1 251.1794 1.44
253.1589 C18H21O+ 1 253.1587 0.98
264.1514 C19H20O+ 1 264.1509 2.13
279.1744 C20H23O+ 1 279.1743 0.17
297.1853 C20H25O2+ 1 297.1849 1.19
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
55.018 796 1
55.0543 1126.7 2
57.07 1185.7 2
59.0493 961.8 2
65.0385 2778.9 5
67.0542 24330 52
69.0334 1264.8 2
69.0699 8853.5 18
71.0491 6717.7 14
77.0384 2774.3 5
79.0542 35534.9 76
81.0335 2625.1 5
81.0699 44633.3 95
83.0491 2753.5 5
83.0855 3792.6 8
85.0648 3597.5 7
91.0542 44516.7 95
93.0699 45982.4 98
95.0491 14433.1 30
95.0855 30272.5 64
97.0649 9580.8 20
97.1012 3301.9 7
99.0806 1220.1 2
103.0542 4891.2 10
105.0699 61031.1 130
107.0492 465801.7 999
107.0855 26861.9 57
109.0649 9776.2 20
109.1012 64076.8 137
111.0806 7581.1 16
115.0541 5718.5 12
116.0619 1475.4 3
117.0699 29002.8 62
119.0493 1451.4 3
119.0855 27011.6 57
121.0648 55878.4 119
121.1012 10715.2 22
123.0439 1548.9 3
123.0804 11540.6 24
123.117 1149.5 2
124.0883 817.7 1
127.0753 2616.8 5
128.062 3763.9 8
129.0699 13986.6 29
130.0778 4350 9
131.0493 6929.7 14
131.0856 48750.5 104
132.0573 905.8 1
133.0648 108238.7 232
133.1012 26401.3 56
134.0681 3796.8 8
135.0806 8053.2 17
135.1168 11048.5 23
137.0962 32420.9 69
141.07 3696.7 7
142.0777 3081.4 6
143.0856 14848.9 31
144.0571 6236.1 13
144.0934 10929.5 23
145.0649 28876.6 61
145.1012 16316 34
146.0729 811.7 1
147.0805 30787.1 66
147.1167 5933 12
149.0598 1975.6 4
149.0962 4346.5 9
149.1326 4677.7 10
151.1119 1235.5 2
153.0694 654.5 1
155.0855 2940.1 6
156.0936 1539.5 3
157.0649 47744.8 102
157.1013 12830.9 27
158.0678 874 1
159.0805 82359.1 176
159.1169 43525.6 93
160.0889 1666.5 3
161.0966 11884.5 25
161.1326 1257.3 2
163.0752 790.5 1
163.112 2840.7 6
165.07 4182.7 8
167.0856 1432.9 3
169.0647 1468.2 3
169.1011 1641 3
170.0727 1490.2 3
171.0805 19331 41
171.1168 14204.8 30
172.1249 5330 11
173.0964 16178.1 34
173.1326 4458 9
175.1119 3847.5 8
177.1273 4397.9 9
178.0775 781.4 1
179.0856 4593.8 9
181.065 4188.2 8
181.1013 3796.7 8
182.0729 3888.6 8
183.0805 16998.3 36
184.0887 1426.6 3
185.0963 18486.8 39
185.1324 3857.3 8
187.112 4568.3 9
189.1275 6810.1 14
193.1012 1410.3 3
194.0727 3003.8 6
195.0806 9723.6 20
196.0884 3876.8 8
197.0962 17618.3 37
199.1118 4959.8 10
201.128 679.8 1
203.1436 1282.1 2
205.102 925.2 1
208.0885 4598.4 9
209.0964 18968 40
210.1044 1922.4 4
211.1119 10688 22
213.1274 19505.8 41
214.1308 34806.4 74
215.1067 1096 2
221.0958 1281.5 2
222.1037 2863.9 6
223.1119 17082.5 36
224.12 1127 2
225.1274 4253.6 9
227.143 3066.1 6
235.1119 1222.2 2
236.1201 1230.6 2
237.1277 4766.9 10
239.1434 2828.7 6
249.1271 759.5 1
250.1358 1101.5 2
251.1433 4029.8 8
251.1798 689.6 1
253.1589 873.6 1
264.1514 1355.1 2
279.1744 7572.9 16
297.1853 3107.2 6
//
