ACCESSION: MSBNK-LCSB-LU025302
RECORD_TITLE: Danazol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 253
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9859
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9858
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Danazol
CH$NAME: (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H27NO2
CH$EXACT_MASS: 337.2042
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC5=C(C[C@]34C)C=NO5)[C@@H]1CC[C@@]2(O)C#C
CH$IUPAC: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
CH$LINK: CAS
17230-88-5
CH$LINK: CHEBI
4315
CH$LINK: KEGG
C06938
CH$LINK: PUBCHEM
CID:28417
CH$LINK: INCHIKEY
POZRVZJJTULAOH-LHZXLZLDSA-N
CH$LINK: CHEMSPIDER
26436
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.811 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 338.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4636510.3125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000i-1629000000-756d44172f084b34fd17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.05
55.0542 C4H7+ 1 55.0542 0.32
56.0494 C3H6N+ 1 56.0495 -0.51
67.0542 C5H7+ 1 67.0542 0.04
69.0334 C4H5O+ 1 69.0335 -2.04
69.0698 C5H9+ 1 69.0699 -1.06
70.0287 C3H4NO+ 1 70.0287 -0.6
70.0651 C4H8N+ 1 70.0651 -0.82
78.0344 C5H4N+ 1 78.0338 7.05
79.0542 C6H7+ 1 79.0542 -0.37
80.0495 C5H6N+ 1 80.0495 -0.07
81.0698 C6H9+ 1 81.0699 -0.63
82.0651 C5H8N+ 1 82.0651 -0.42
83.0491 C5H7O+ 1 83.0491 -0.11
84.0444 C4H6NO+ 1 84.0444 -0.2
84.0807 C5H10N+ 1 84.0808 -0.76
91.0543 C7H7+ 1 91.0542 0.42
93.0699 C7H9+ 1 93.0699 -0.21
94.0652 C6H8N+ 1 94.0651 0.41
95.0492 C6H7O+ 1 95.0491 0.9
95.0855 C7H11+ 1 95.0855 -0.47
96.0444 C5H6NO+ 1 96.0444 -0.08
96.0808 C6H10N+ 1 96.0808 0.47
97.0648 C6H9O+ 1 97.0648 0.16
98.06 C5H8NO+ 1 98.06 -0.79
105.0699 C8H9+ 1 105.0699 0.11
106.065 C7H8N+ 1 106.0651 -0.97
107.0491 C7H7O+ 1 107.0491 -0.59
107.0855 C8H11+ 1 107.0855 -0.24
108.0444 C6H6NO+ 1 108.0444 -0.31
108.0808 C7H10N+ 1 108.0808 0.68
109.0649 C7H9O+ 1 109.0648 1.32
109.101 C8H13+ 1 109.1012 -1.21
110.06 C6H8NO+ 1 110.06 -0.37
111.0804 C7H11O+ 1 111.0804 -0.35
112.0753 C6H10NO+ 1 112.0757 -3.55
115.0542 C9H7+ 1 115.0542 -0.03
117.0698 C9H9+ 1 117.0699 -0.28
119.0855 C9H11+ 1 119.0855 -0.08
120.0444 C7H6NO+ 1 120.0444 -0.2
120.0808 C8H10N+ 1 120.0808 -0.02
121.0648 C8H9O+ 1 121.0648 0
121.1012 C9H13+ 1 121.1012 0.05
122.06 C7H8NO+ 1 122.06 -0.2
122.0964 C8H12N+ 1 122.0964 0.05
123.0678 C7H9NO+ 1 123.0679 -0.6
123.0804 C8H11O+ 1 123.0804 -0.25
124.0755 C7H10NO+ 1 124.0757 -1.24
128.0614 C10H8+ 1 128.0621 -4.95
129.0698 C10H9+ 1 129.0699 -0.63
131.0855 C10H11+ 1 131.0855 0.12
132.0806 C9H10N+ 1 132.0808 -0.99
133.0647 C9H9O+ 1 133.0648 -0.34
133.1011 C10H13+ 1 133.1012 -0.41
134.0599 C8H8NO+ 1 134.06 -0.98
134.0965 C9H12N+ 1 134.0964 0.21
135.0678 C8H9NO+ 1 135.0679 -0.61
135.0804 C9H11O+ 1 135.0804 -0.52
135.1167 C10H15+ 1 135.1168 -0.92
136.0755 C8H10NO+ 1 136.0757 -1.14
141.0697 C11H9+ 1 141.0699 -0.99
142.0777 C11H10+ 1 142.0777 0.32
143.0856 C11H11+ 1 143.0855 0.23
144.0807 C10H10N+ 1 144.0808 -0.58
145.0647 C10H9O+ 1 145.0648 -0.63
145.1011 C11H13+ 1 145.1012 -0.26
146.0595 C9H8NO+ 1 146.06 -3.61
146.0963 C10H12N+ 1 146.0964 -0.54
147.0803 C10H11O+ 1 147.0804 -0.79
147.1167 C11H15+ 1 147.1168 -0.64
148.0756 C9H10NO+ 1 148.0757 -0.44
149.0835 C9H11NO+ 1 149.0835 -0.21
149.0961 C10H13O+ 1 149.0961 -0.23
150.0913 C9H12NO+ 1 150.0913 -0.6
153.0694 C12H9+ 1 153.0699 -3.21
154.0772 C12H10+ 1 154.0777 -3.37
155.0855 C12H11+ 1 155.0855 -0.47
156.0934 C12H12+ 1 156.0934 0.04
157.0647 C11H9O+ 1 157.0648 -0.76
157.1012 C12H13+ 1 157.1012 -0.04
158.0963 C11H12N+ 1 158.0964 -0.49
159.0806 C11H11O+ 1 159.0804 1.2
159.1168 C12H15+ 1 159.1168 -0.39
160.0759 C10H10NO+ 1 160.0757 1.33
160.1122 C11H14N+ 1 160.1121 1.08
161.0962 C11H13O+ 1 161.0961 0.47
161.1325 C12H17+ 1 161.1325 -0.16
162.0913 C10H12NO+ 1 162.0913 -0.25
165.0697 C13H9+ 1 165.0699 -0.83
167.0857 C13H11+ 1 167.0855 1.31
168.0932 C13H12+ 1 168.0934 -1.13
169.1012 C13H13+ 1 169.1012 0.34
170.0963 C12H12N+ 1 170.0964 -0.88
171.0802 C12H11O+ 1 171.0804 -1.45
171.1168 C13H15+ 1 171.1168 -0.25
172.1119 C12H14N+ 1 172.1121 -1.19
173.0961 C12H13O+ 1 173.0961 0.19
173.1321 C13H17+ 1 173.1325 -2.42
174.0913 C11H12NO+ 1 174.0913 -0.48
174.1277 C12H16N+ 1 174.1277 -0.35
175.1118 C12H15O+ 1 175.1117 0.48
176.1071 C11H14NO+ 1 176.107 0.43
178.0781 C14H10+ 1 178.0777 2.01
179.0857 C14H11+ 1 179.0855 1.16
181.1013 C14H13+ 1 181.1012 0.51
183.0802 C13H11O+ 1 183.0804 -1.24
183.1167 C14H15+ 1 183.1168 -0.62
184.1121 C13H14N+ 1 184.1121 0.08
185.0963 C13H13O+ 1 185.0961 0.87
185.1326 C14H17+ 1 185.1325 0.58
186.0912 C12H12NO+ 1 186.0913 -0.82
186.1275 C13H16N+ 1 186.1277 -1.19
187.1118 C13H15O+ 1 187.1117 0.09
187.148 C14H19+ 1 187.1481 -0.61
188.1069 C12H14NO+ 1 188.107 -0.52
192.0938 C15H12+ 1 192.0934 2.21
193.101 C15H13+ 1 193.1012 -1.1
194.1087 C15H14+ 1 194.109 -1.38
195.117 C15H15+ 1 195.1168 0.76
196.1251 C15H16+ 1 196.1247 2.34
197.0961 C14H13O+ 1 197.0961 0
197.1323 C15H17+ 1 197.1325 -0.67
198.1273 C14H16N+ 1 198.1277 -2.08
199.1118 C14H15O+ 1 199.1117 0.43
199.1479 C15H19+ 1 199.1481 -1.07
200.1068 C13H14NO+ 1 200.107 -0.9
200.1429 C14H18N+ 1 200.1434 -2.39
201.1274 C14H17O+ 1 201.1274 -0.13
202.1226 C13H16NO+ 1 202.1226 -0.31
205.1014 C16H13+ 1 205.1012 1.04
206.1089 C16H14+ 1 206.109 -0.57
207.1169 C16H15+ 1 207.1168 0.34
209.0958 C15H13O+ 1 209.0961 -1.39
209.1324 C16H17+ 1 209.1325 -0.26
210.1273 C15H16N+ 1 210.1277 -2.26
211.1117 C15H15O+ 1 211.1117 -0.03
211.1479 C16H19+ 1 211.1481 -1.22
213.1277 C15H17O+ 1 213.1274 1.31
214.123 C14H16NO+ 1 214.1226 1.63
217.1017 C17H13+ 1 217.1012 2.46
218.1088 C17H14+ 1 218.109 -0.95
219.1167 C17H15+ 1 219.1168 -0.51
220.1242 C17H16+ 1 220.1247 -2.14
221.1321 C17H17+ 1 221.1325 -1.83
222.1272 C16H16N+ 1 222.1277 -2.2
223.1119 C16H15O+ 1 223.1117 0.66
223.1479 C17H19+ 1 223.1481 -0.95
225.1276 C16H17O+ 1 225.1274 0.84
225.1638 C17H21+ 1 225.1638 0.26
227.1428 C16H19O+ 1 227.143 -0.87
228.1382 C15H18NO+ 1 228.1383 -0.49
231.1166 C18H15+ 1 231.1168 -0.87
232.1249 C18H16+ 1 232.1247 0.93
233.1328 C18H17+ 1 233.1325 1.21
234.1399 C18H18+ 1 234.1403 -1.83
235.1115 C17H15O+ 1 235.1117 -0.98
235.148 C18H19+ 1 235.1481 -0.44
237.1277 C17H17O+ 1 237.1274 1.19
237.164 C18H21+ 1 237.1638 0.84
239.1431 C17H19O+ 1 239.143 0.08
241.159 C17H21O+ 1 241.1587 1.08
242.1901 C17H24N+ 1 242.1903 -0.82
245.1322 C19H17+ 1 245.1325 -1.26
246.1401 C19H18+ 1 246.1403 -0.68
247.1481 C19H19+ 1 247.1481 -0.16
249.1274 C18H17O+ 1 249.1274 0.17
249.1637 C19H21+ 1 249.1638 -0.24
250.1592 C18H20N+ 1 250.159 0.83
251.1431 C18H19O+ 1 251.143 0.39
253.1588 C18H21O+ 1 253.1587 0.37
257.1325 C20H17+ 1 257.1325 0.11
259.1482 C20H19+ 1 259.1481 0.15
260.1562 C20H20+ 1 260.156 0.81
261.127 C19H17O+ 1 261.1274 -1.54
261.1636 C20H21+ 1 261.1638 -0.63
263.1424 C19H19O+ 1 263.143 -2.41
263.1797 C20H23+ 1 263.1794 1.15
264.1747 C19H22N+ 1 264.1747 0.19
265.1582 C19H21O+ 1 265.1587 -1.9
268.1699 C18H22NO+ 1 268.1696 0.98
270.1853 C18H24NO+ 1 270.1852 0.22
275.1795 C21H23+ 1 275.1794 0.09
281.1901 C20H25O+ 1 281.19 0.54
282.1855 C19H24NO+ 1 282.1852 0.84
283.1692 C19H23O2+ 1 283.1693 -0.37
292.1696 C20H22NO+ 1 292.1696 0.02
292.2061 C21H26N+ 1 292.206 0.41
293.1896 C21H25O+ 1 293.19 -1.17
294.1851 C20H24NO+ 1 294.1852 -0.37
295.1698 C20H23O2+ 1 295.1693 2
295.193 C20H25NO+ 1 295.1931 -0.19
296.1648 C19H22NO2+ 1 296.1645 0.83
296.2009 C20H26NO+ 1 296.2009 -0.02
303.1735 C22H23O+ 1 303.1743 -2.7
309.1847 C21H25O2+ 1 309.1849 -0.76
310.2164 C21H28NO+ 1 310.2165 -0.32
320.2006 C22H26NO+ 1 320.2009 -0.84
321.1844 C22H25O2+ 1 321.1849 -1.43
338.2115 C22H28NO2+ 1 338.2115 0
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
55.0178 4327 2
55.0542 4112.2 1
56.0494 23140.2 11
67.0542 10240.9 4
69.0334 3174.1 1
69.0698 4175.2 2
70.0287 95915.6 46
70.0651 79675 38
78.0344 2113.3 1
79.0542 16640.3 8
80.0495 5000.1 2
81.0698 26095.9 12
82.0651 7996.4 3
83.0491 2700.6 1
84.0444 60564.4 29
84.0807 3129 1
91.0543 18219.8 8
93.0699 31457.5 15
94.0652 21659.9 10
95.0492 2759.4 1
95.0855 16352.4 7
96.0444 26144.9 12
96.0808 4414 2
97.0648 3145.8 1
98.06 6414.2 3
105.0699 44686.4 21
106.065 16283 7
107.0491 6169.2 2
107.0855 22425.5 10
108.0444 5307.3 2
108.0808 18021.1 8
109.0649 12139.2 5
109.101 10704.4 5
110.06 22581.9 10
111.0804 3635.2 1
112.0753 2590.1 1
115.0542 4702.4 2
117.0698 26917.1 12
119.0855 44599 21
120.0444 25651.6 12
120.0808 82011.4 39
121.0648 46890.8 22
121.1012 9852.3 4
122.06 22907 11
122.0964 18096.6 8
123.0678 10869.4 5
123.0804 8865.9 4
124.0755 15670.7 7
128.0614 2147.1 1
129.0698 14128.2 6
131.0855 49575.2 23
132.0806 5761.4 2
133.0647 5290.4 2
133.1011 27910.9 13
134.0599 7957.6 3
134.0965 8814.7 4
135.0678 2739.3 1
135.0804 15389.5 7
135.1167 7844.1 3
136.0755 11441.4 5
141.0697 9120 4
142.0777 6587 3
143.0856 39375.6 18
144.0807 2818.3 1
145.0647 6844.2 3
145.1011 35501 17
146.0595 3104.7 1
146.0963 7641.8 3
147.0803 29168.5 14
147.1167 15428.3 7
148.0756 217686.8 104
149.0835 2857.1 1
149.0961 9762.7 4
150.0913 23982.9 11
153.0694 2734.2 1
154.0772 3111 1
155.0855 31626.5 15
156.0934 2692.5 1
157.0647 3889.1 1
157.1012 45989.1 22
158.0963 4998.8 2
159.0806 16839.2 8
159.1168 26481.6 12
160.0759 4887.8 2
160.1122 6475.3 3
161.0962 18150.2 8
161.1325 5703.2 2
162.0913 17787 8
165.0697 3277.9 1
167.0857 13043 6
168.0932 3434.4 1
169.1012 37008.5 17
170.0963 5219.1 2
171.0802 7842.9 3
171.1168 32464 15
172.1119 4974.6 2
173.0961 17092.5 8
173.1321 6845 3
174.0913 12384.1 5
174.1277 7239.8 3
175.1118 6078.6 2
176.1071 8147 3
178.0781 2409.3 1
179.0857 9644.4 4
181.1013 19783.9 9
183.0802 6159.3 2
183.1167 26841.9 12
184.1121 5325.9 2
185.0963 24537.9 11
185.1326 21358 10
186.0912 2921.5 1
186.1275 3505.9 1
187.1118 11348 5
187.148 2453.4 1
188.1069 4943.4 2
192.0938 4135.8 1
193.101 16300.8 7
194.1087 3372.3 1
195.117 30761.3 14
196.1251 3099.3 1
197.0961 7640.2 3
197.1323 14906.4 7
198.1273 3707.9 1
199.1118 8468.2 4
199.1479 5371.2 2
200.1068 7570.5 3
200.1429 2499.4 1
201.1274 4234 2
202.1226 7761.6 3
205.1014 11413.1 5
206.1089 6197.6 2
207.1169 17935.3 8
209.0958 4969.5 2
209.1324 21701.5 10
210.1273 3650.9 1
211.1117 14242.3 6
211.1479 11420.9 5
213.1277 10313.7 4
214.123 2321.4 1
217.1017 2768.4 1
218.1088 5928.7 2
219.1167 20940.5 10
220.1242 4616.4 2
221.1321 12697.1 6
222.1272 2427.3 1
223.1119 7097.9 3
223.1479 11926.3 5
225.1276 6362 3
225.1638 18995.3 9
227.1428 9204.3 4
228.1382 7247.2 3
231.1166 5140.3 2
232.1249 6582.5 3
233.1328 18351.3 8
234.1399 4722.1 2
235.1115 6886.4 3
235.148 15844.8 7
237.1277 8374.5 4
237.164 6139.2 2
239.1431 9816.3 4
241.159 5309.2 2
242.1901 23203.2 11
245.1322 6659.2 3
246.1401 6367.1 3
247.1481 9733.8 4
249.1274 3123.1 1
249.1637 10599.8 5
250.1592 4197.5 2
251.1431 10080.4 4
253.1588 24647.2 11
257.1325 4135.8 1
259.1482 5656.6 2
260.1562 5171 2
261.127 4684.6 2
261.1636 11340.4 5
263.1424 4228.4 2
263.1797 6505.8 3
264.1747 3637.1 1
265.1582 6488.8 3
268.1699 3619.1 1
270.1853 22996.7 11
275.1795 21344.7 10
281.1901 13534.3 6
282.1855 4770 2
283.1692 11118.2 5
292.1696 4887 2
292.2061 30890.1 14
293.1896 27172.5 13
294.1851 6401.6 3
295.1698 8720.1 4
295.193 11734.5 5
296.1648 30620.9 14
296.2009 28494.5 13
303.1735 11490.1 5
309.1847 14334 6
310.2164 251575.3 121
320.2006 33011.3 15
321.1844 18772.8 9
338.2115 2076129.2 999
//
