ACCESSION: MSBNK-Eawag-EQ306502
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-1920000000-d9ab784116df3acab274
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.79
57.07 C4H9+ 1 57.0699 1.81
59.0492 C3H7O+ 1 59.0491 1.67
65.0385 C5H5+ 1 65.0386 -1.33
67.0542 C5H7+ 1 67.0542 0.2
69.0699 C5H9+ 1 69.0699 -0.39
71.049 C4H7O+ 1 71.0491 -1.43
74.0965 C4H12N+ 1 74.0964 0.6
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 0.04
83.0492 C5H7O+ 1 83.0491 0.59
83.0855 C6H11+ 1 83.0855 0.16
85.0648 C5H9O+ 1 85.0648 0.22
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.18
95.049 C6H7O+ 1 95.0491 -1.28
95.0855 C7H11+ 1 95.0855 0.14
97.0649 C6H9O+ 1 97.0648 0.91
97.1011 C7H13+ 1 97.1012 -0.59
99.0806 C6H11O+ 1 99.0804 1.1
103.0542 C8H7+ 1 103.0542 -0.36
105.07 C8H9+ 1 105.0699 0.7
107.0492 C7H7O+ 1 107.0491 0.18
107.0855 C8H11+ 1 107.0855 -0.25
109.0648 C7H9O+ 1 109.0648 0.17
109.1012 C8H13+ 1 109.1012 0.12
111.0804 C7H11O+ 1 111.0804 -0.01
115.054 C9H7+ 1 115.0542 -1.71
116.062 C9H8+ 1 116.0621 -0.27
117.0698 C9H9+ 1 117.0699 -0.48
119.0492 C8H7O+ 1 119.0491 0.49
119.0855 C9H11+ 1 119.0855 -0.06
121.0648 C8H9O+ 1 121.0648 -0.34
121.1011 C9H13+ 1 121.1012 -0.55
123.044 C7H7O2+ 1 123.0441 -0.45
123.0804 C8H11O+ 1 123.0804 -0.5
124.0882 C8H12O+ 1 124.0883 -0.78
125.092 C3H13N2O3+ 1 125.0921 -0.63
127.0755 C7H11O2+ 1 127.0754 1.13
128.0619 C10H8+ 1 128.0621 -0.95
129.0699 C10H9+ 1 129.0699 0.03
131.0493 C9H7O+ 1 131.0491 1.06
131.0856 C10H11+ 1 131.0855 0.63
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 0.17
135.0804 C9H11O+ 1 135.0804 -0.23
135.1168 C10H15+ 1 135.1168 -0.5
136.0884 C9H12O+ 1 136.0883 1.06
137.0962 C9H13O+ 1 137.0961 0.5
141.0702 C11H9+ 1 141.0699 2.43
143.0856 C11H11+ 1 143.0855 0.65
144.0934 C11H12+ 1 144.0934 0.06
145.0649 C10H9O+ 1 145.0648 0.54
145.1012 C11H13+ 1 145.1012 0.02
146.0729 C10H10O+ 1 146.0726 1.8
147.0805 C10H11O+ 1 147.0804 0.33
147.1168 C11H15+ 1 147.1168 -0.11
149.0597 C9H9O2+ 1 149.0597 -0.11
149.0962 C10H13O+ 1 149.0961 1.06
149.1326 C11H17+ 1 149.1325 0.69
151.1119 C10H15O+ 1 151.1117 1.18
155.0854 C12H11+ 1 155.0855 -0.95
157.0649 C11H9O+ 1 157.0648 0.5
157.1012 C12H13+ 1 157.1012 0.4
159.0805 C11H11O+ 1 159.0804 0.31
159.1168 C12H15+ 1 159.1168 0.08
160.0888 C11H12O+ 1 160.0883 3.02
161.0969 C11H13O+ 1 161.0961 4.83
161.1325 C12H17+ 1 161.1325 0.39
163.0754 C10H11O2+ 1 163.0754 0.45
163.1118 C11H15O+ 1 163.1117 0.24
167.0859 C13H11+ 1 167.0855 2.41
169.0646 C12H9O+ 1 169.0648 -0.95
169.1011 C13H13+ 1 169.1012 -0.45
171.0804 C12H11O+ 1 171.0804 -0.01
171.1168 C13H15+ 1 171.1168 -0.16
172.1245 C13H16+ 1 172.1247 -0.82
173.0965 C12H13O+ 1 173.0961 2.53
173.1324 C13H17+ 1 173.1325 -0.33
175.1119 C12H15O+ 1 175.1117 0.62
175.1485 C13H19+ 1 175.1481 1.96
177.1273 C12H17O+ 1 177.1274 -0.46
179.0854 C14H11+ 1 179.0855 -0.71
181.0645 C13H9O+ 1 181.0648 -1.33
183.0805 C13H11O+ 1 183.0804 0.59
185.0962 C13H13O+ 1 185.0961 0.53
185.1324 C14H17+ 1 185.1325 -0.52
187.1119 C13H15O+ 1 187.1117 1.01
189.1276 C13H17O+ 1 189.1274 1.15
191.1429 C13H19O+ 1 191.143 -0.53
193.1011 C15H13+ 1 193.1012 -0.19
195.0805 C14H11O+ 1 195.0804 0.15
197.0961 C14H13O+ 1 197.0961 0.2
198.1044 C14H14O+ 1 198.1039 2.59
199.1118 C14H15O+ 1 199.1117 0.44
201.091 C13H13O2+ 1 201.091 -0.08
201.1273 C14H17O+ 1 201.1274 -0.36
203.1065 C13H15O2+ 1 203.1067 -0.62
203.1431 C14H19O+ 1 203.143 0.53
209.0962 C15H13O+ 1 209.0961 0.71
210.104 C15H14O+ 1 210.1039 0.35
211.112 C15H15O+ 1 211.1117 0.99
213.1275 C15H17O+ 1 213.1274 0.6
214.1308 C10H18N2O3+ 1 214.1312 -2.03
215.1066 C14H15O2+ 1 215.1067 -0.08
222.1047 C16H14O+ 1 222.1039 3.66
223.1118 C16H15O+ 1 223.1117 0.26
225.1276 C16H17O+ 1 225.1274 0.93
227.1432 C16H19O+ 1 227.143 0.65
229.1595 C16H21O+ 1 229.1587 3.61
237.1275 C17H17O+ 1 237.1274 0.54
239.143 C17H19O+ 1 239.143 -0.34
240.1461 C12H20N2O3+ 1 240.1468 -3.1
250.135 C18H18O+ 1 250.1352 -0.83
251.1432 C18H19O+ 1 251.143 0.79
251.1793 C19H23+ 1 251.1794 -0.59
253.1589 C18H21O+ 1 253.1587 0.7
261.1485 C16H21O3+ 1 261.1485 -0.04
261.1634 C20H21+ 1 261.1638 -1.56
264.1507 C19H20O+ 1 264.1509 -0.59
279.1745 C20H23O+ 1 279.1743 0.5
297.185 C20H25O2+ 1 297.1849 0.15
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
55.0179 1162.8 3
55.0543 742.5 2
57.07 921.3 2
59.0492 734 2
65.0385 665.2 1
67.0542 12615.8 36
69.0699 5093.4 14
71.049 5020.9 14
74.0965 684.1 2
79.0542 12462.9 36
81.0699 33535.9 98
83.0492 3663.1 10
83.0855 4363.5 12
85.0648 4383.3 12
91.0542 15171.3 44
93.0699 30429.6 89
95.049 4680.2 13
95.0855 27181.8 79
97.0649 7041.5 20
97.1011 5074.1 14
99.0806 1383.7 4
103.0542 2762 8
105.07 28221.3 82
107.0492 340868.7 999
107.0855 21421.2 62
109.0648 9625.6 28
109.1012 41135.9 120
111.0804 8703.1 25
115.054 694.7 2
116.062 866.5 2
117.0698 14789.5 43
119.0492 2820.7 8
119.0855 19975.3 58
121.0648 53508.1 156
121.1011 11744.2 34
123.044 1119.3 3
123.0804 11442.2 33
124.0882 1185.5 3
125.092 875.9 2
127.0755 5327.5 15
128.0619 766.9 2
129.0699 3608.7 10
131.0493 3497.1 10
131.0856 30425.9 89
133.0648 96189.1 281
133.1012 40676.1 119
135.0804 11612.8 34
135.1168 20518.4 60
136.0884 1116.5 3
137.0962 32493.4 95
141.0702 1123.7 3
143.0856 8101.8 23
144.0934 3955.2 11
145.0649 22261.1 65
145.1012 17681.4 51
146.0729 675.7 1
147.0805 33384.3 97
147.1168 9791.4 28
149.0597 7245.9 21
149.0962 8735.2 25
149.1326 13001.2 38
151.1119 4959.7 14
155.0854 752.2 2
157.0649 42488.6 124
157.1012 5782.1 16
159.0805 83095.8 243
159.1168 108107.5 316
160.0888 1360.3 3
161.0969 10583.3 31
161.1325 3314.6 9
163.0754 2695.2 7
163.1118 4418.8 12
167.0859 905.8 2
169.0646 1512.1 4
169.1011 1324.4 3
171.0804 19561.4 57
171.1168 16458.4 48
172.1245 8599.2 25
173.0965 15457.1 45
173.1324 18792.2 55
175.1119 3436.4 10
175.1485 935.6 2
177.1273 10803 31
179.0854 2585 7
181.0645 1572.8 4
183.0805 26253.3 76
185.0962 25994.1 76
185.1324 13862.5 40
187.1119 10910.4 31
189.1276 8272.6 24
191.1429 4460.9 13
193.1011 1151.5 3
195.0805 8550.3 25
197.0961 35198.1 103
198.1044 1157.7 3
199.1118 12349.7 36
201.091 1646 4
201.1273 2696.2 7
203.1065 1160.3 3
203.1431 3881.2 11
209.0962 24054 70
210.104 3280.4 9
211.112 14916 43
213.1275 24305.6 71
214.1308 36784.3 107
215.1066 10217.5 29
222.1047 907.8 2
223.1118 30235.8 88
225.1276 9778.4 28
227.1432 9483.7 27
229.1595 6872.8 20
237.1275 17463.3 51
239.143 11369.2 33
240.1461 983.8 2
250.135 3230.2 9
251.1432 17514.2 51
251.1793 1012 2
253.1589 5315.5 15
261.1485 936.1 2
261.1634 887.8 2
264.1507 1443.2 4
279.1745 66992.7 196
297.185 58165.3 170
//
