ACCESSION: MSBNK-Eawag-EQ306506
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-4900000000-7285ddea6c0b56ff17a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.05
53.0023 C3HO+ 1 53.0022 2.24
53.0387 C4H5+ 1 53.0386 2.7
55.0179 C3H3O+ 1 55.0178 1.98
55.0543 C4H7+ 1 55.0542 1.51
59.0493 C3H7O+ 1 59.0491 2.01
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 -0.1
69.0335 C4H5O+ 1 69.0335 -0.6
69.0699 C5H9+ 1 69.0699 0.19
71.0491 C4H7O+ 1 71.0491 -0.86
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.98
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.18
95.0491 C6H7O+ 1 95.0491 -0.22
95.0855 C7H11+ 1 95.0855 -0.28
97.0648 C6H9O+ 1 97.0648 0.5
103.0542 C8H7+ 1 103.0542 0.13
105.0447 C6H5N2+ 1 105.0447 0.05
105.0699 C8H9+ 1 105.0699 0.22
107.0491 C7H7O+ 1 107.0491 0.08
109.0647 C7H9O+ 1 109.0648 -0.84
109.1012 C8H13+ 1 109.1012 0.03
111.0803 C7H11O+ 1 111.0804 -0.91
115.0542 C9H7+ 1 115.0542 -0.49
116.062 C9H8+ 1 116.0621 -0.7
117.0698 C9H9+ 1 117.0699 -0.48
118.0775 C9H10+ 1 118.0777 -1.96
119.0492 C8H7O+ 1 119.0491 0.75
119.0855 C9H11+ 1 119.0855 -0.39
121.0647 C8H9O+ 1 121.0648 -0.51
123.0805 C8H11O+ 1 123.0804 0.8
128.062 C10H8+ 1 128.0621 -0.09
129.0699 C10H9+ 1 129.0699 0.03
130.0777 C10H10+ 1 130.0777 -0.17
131.0493 C9H7O+ 1 131.0491 1.13
131.0855 C10H11+ 1 131.0855 0.02
132.0571 C9H8O+ 1 132.057 0.71
133.0648 C9H9O+ 1 133.0648 0.22
133.1013 C10H13+ 1 133.1012 1.15
134.068 C4H10N2O3+ 1 134.0686 -4.5
135.0802 C9H11O+ 1 135.0804 -1.49
137.0961 C9H13O+ 1 137.0961 0.14
141.0698 C11H9+ 1 141.0699 -0.26
142.0778 C11H10+ 1 142.0777 0.34
143.0857 C11H11+ 1 143.0855 1.07
144.057 C10H8O+ 1 144.057 0.23
144.0936 C11H12+ 1 144.0934 1.58
145.0648 C10H9O+ 1 145.0648 0.34
145.1012 C11H13+ 1 145.1012 -0.05
146.0681 C5H10N2O3+ 1 146.0686 -3.17
147.0804 C10H11O+ 1 147.0804 -0.28
152.0622 C12H8+ 1 152.0621 0.65
153.07 C12H9+ 1 153.0699 0.54
154.0779 C12H10+ 1 154.0777 1.09
155.0604 C10H7N2+ 1 155.0604 0.23
155.0855 C12H11+ 1 155.0855 0.02
156.0934 C12H12+ 1 156.0934 0.5
157.0648 C11H9O+ 1 157.0648 0.25
157.1013 C12H13+ 1 157.1012 0.59
159.0805 C11H11O+ 1 159.0804 0.12
165.0701 C13H9+ 1 165.0699 1.05
166.078 C13H10+ 1 166.0777 1.68
167.0856 C13H11+ 1 167.0855 0.44
169.0648 C12H9O+ 1 169.0648 -0.07
169.0763 C11H9N2+ 1 169.076 1.57
170.0732 C12H10O+ 1 170.0726 3.31
171.0807 C12H11O+ 1 171.0804 1.63
172.0838 C7H12N2O3+ 1 172.0842 -2.35
177.0699 C14H9+ 1 177.0699 0.24
178.0778 C14H10+ 1 178.0777 0.61
179.0856 C14H11+ 1 179.0855 0.13
181.0648 C13H9O+ 1 181.0648 0.21
182.0733 C13H10O+ 1 182.0726 3.92
183.0807 C13H11O+ 1 183.0804 1.36
189.0703 C15H9+ 1 189.0699 2.03
191.0856 C15H11+ 1 191.0855 0.44
193.1012 C15H13+ 1 193.1012 -0.09
194.0727 C14H10O+ 1 194.0726 0.17
195.0809 C14H11O+ 1 195.0804 2.4
196.0887 C14H12O+ 1 196.0883 2.26
197.0963 C14H13O+ 1 197.0961 0.96
199.108 C9H15N2O3+ 1 199.1077 1.31
207.0807 C15H11O+ 1 207.0804 1.2
208.0882 C15H12O+ 1 208.0883 -0.46
209.0959 C15H13O+ 1 209.0961 -0.92
214.1309 C10H18N2O3+ 1 214.1312 -1.33
221.0958 C16H13O+ 1 221.0961 -1.32
223.0273 C13H5NO3+ 1 223.0264 3.84
225.0431 C13H7NO3+ 1 225.042 4.87
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
51.023 817.5 2
53.0023 2922.2 7
53.0387 3756.2 9
55.0179 1565.1 3
55.0543 2693 6
59.0493 992.6 2
65.0386 11051.1 27
67.0542 60156.5 150
69.0335 1131.1 2
69.0699 5533.4 13
71.0491 5195.1 13
77.0386 10498.2 26
79.0542 104897.3 262
81.0335 6028.2 15
81.0699 35183.6 88
83.0491 1217.7 3
91.0542 123534.5 309
93.0699 32967 82
95.0491 114409.7 286
95.0855 17548.8 43
97.0648 3814.2 9
103.0542 33786.4 84
105.0447 25787.6 64
105.0699 89689.1 224
107.0491 398478.5 999
109.0647 3825.6 9
109.1012 21409.5 53
111.0803 871.1 2
115.0542 40631.2 101
116.062 16059.9 40
117.0698 25326 63
118.0775 1086.4 2
119.0492 980.4 2
119.0855 16057.1 40
121.0647 17236.8 43
123.0805 1357 3
128.062 28745.9 72
129.0699 35466.2 88
130.0777 6907.2 17
131.0493 14020.3 35
131.0855 23115.3 57
132.0571 8784.6 22
133.0648 46413.6 116
133.1013 4142.6 10
134.068 5312.5 13
135.0802 856.7 2
137.0961 4984.8 12
141.0698 19751.6 49
142.0778 6745.9 16
143.0857 8606 21
144.057 27318.9 68
144.0936 1647.5 4
145.0648 24052.9 60
145.1012 1952.7 4
146.0681 3105.3 7
147.0804 7627.7 19
152.0622 6665.9 16
153.07 7512.1 18
154.0779 2393.7 6
155.0604 4873.1 12
155.0855 3764.3 9
156.0934 1349.2 3
157.0648 31541.8 79
157.1013 2734.2 6
159.0805 19123.8 47
165.0701 15061.9 37
166.078 2640.7 6
167.0856 3482.2 8
169.0648 2920.3 7
169.0763 3665.7 9
170.0732 959.1 2
171.0807 4696.9 11
172.0838 1096.5 2
177.0699 1073.6 2
178.0778 5087.7 12
179.0856 5123.5 12
181.0648 11074.6 27
182.0733 5465.1 13
183.0807 7650 19
189.0703 1214.1 3
191.0856 1533.8 3
193.1012 1223.4 3
194.0727 5438.4 13
195.0809 5152.6 12
196.0887 1003.9 2
197.0963 1420.2 3
199.108 740.1 1
207.0807 1933.1 4
208.0882 2677.6 6
209.0959 3249.7 8
214.1309 903 2
221.0958 1229.6 3
223.0273 4374.1 10
225.0431 4077.2 10
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