ACCESSION: MSBNK-LCSB-LU025305
RECORD_TITLE: Danazol; LC-ESI-QFT; MS2; CE: 75; 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 9843
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9841
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 5785041.5
MS$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$SPLASH: splash10-002f-4900000000-9a4447d2fecd3681da39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.46
53.0023 C3HO+ 1 53.0022 1.12
53.0386 C4H5+ 1 53.0386 0.89
54.0338 C3H4N+ 1 54.0338 0.3
55.0178 C3H3O+ 1 55.0178 -0.5
55.0542 C4H7+ 1 55.0542 -0.37
56.0495 C3H6N+ 1 56.0495 -0.03
63.0232 C5H3+ 1 63.0229 3.65
65.0386 C5H5+ 1 65.0386 -0.19
67.0415 C4H5N+ 1 67.0417 -1.52
67.0542 C5H7+ 1 67.0542 -0.19
68.0494 C4H6N+ 1 68.0495 -0.65
69.0335 C4H5O+ 1 69.0335 -0.05
69.0698 C5H9+ 1 69.0699 -0.61
70.0287 C3H4NO+ 1 70.0287 -0.6
70.0651 C4H8N+ 1 70.0651 -0.49
77.0386 C6H5+ 1 77.0386 -0.29
78.0463 C6H6+ 1 78.0464 -1.3
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.35
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 0.54
81.0699 C6H9+ 1 81.0699 0.03
82.0651 C5H8N+ 1 82.0651 -0.33
83.0493 C5H7O+ 1 83.0491 1.63
84.0444 C4H6NO+ 1 84.0444 0.07
91.0542 C7H7+ 1 91.0542 0.25
92.0495 C6H6N+ 1 92.0495 -0.04
93.0573 C6H7N+ 1 93.0573 0.23
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 1 94.0651 0.66
95.0492 C6H7O+ 1 95.0491 0.1
95.073 C6H9N+ 1 95.073 0.04
95.0855 C7H11+ 1 95.0855 0.09
96.0443 C5H6NO+ 1 96.0444 -0.48
96.0808 C6H10N+ 1 96.0808 0.47
98.06 C5H8NO+ 1 98.06 -0.79
102.0466 C8H6+ 1 102.0464 2.31
103.0542 C8H7+ 1 103.0542 -0.12
104.0494 C7H6N+ 1 104.0495 -0.63
104.0622 C8H8+ 1 104.0621 1.24
105.0699 C8H9+ 1 105.0699 0.33
106.0651 C7H8N+ 1 106.0651 0.03
107.049 C7H7O+ 1 107.0491 -0.87
107.0731 C7H9N+ 1 107.073 0.93
107.0855 C8H11+ 1 107.0855 -0.03
108.0446 C6H6NO+ 1 108.0444 1.95
108.0808 C7H10N+ 1 108.0808 0.46
109.0523 C6H7NO+ 1 109.0522 1.2
109.0647 C7H9O+ 1 109.0648 -0.64
109.1012 C8H13+ 1 109.1012 -0.09
110.0601 C6H8NO+ 1 110.06 0.26
115.0543 C9H7+ 1 115.0542 0.3
116.0621 C9H8+ 1 116.0621 0.34
117.0574 C8H7N+ 1 117.0573 0.52
117.0699 C9H9+ 1 117.0699 0.04
118.0651 C8H8N+ 1 118.0651 -0.16
118.078 C9H10+ 1 118.0777 2.6
119.0493 C8H7O+ 1 119.0491 1.4
119.0731 C8H9N+ 1 119.073 1.1
119.0856 C9H11+ 1 119.0855 0.43
120.0445 C7H6NO+ 1 120.0444 0.56
120.0808 C8H10N+ 1 120.0808 0.3
121.0648 C8H9O+ 1 121.0648 0.12
121.0886 C8H11N+ 1 121.0886 0.39
121.1014 C9H13+ 1 121.1012 1.57
122.06 C7H8NO+ 1 122.06 -0.57
122.0964 C8H12N+ 1 122.0964 0.05
123.0679 C7H9NO+ 1 123.0679 0.58
123.0804 C8H11O+ 1 123.0804 -0.37
124.0758 C7H10NO+ 1 124.0757 0.48
127.0542 C10H7+ 1 127.0542 -0.57
128.062 C10H8+ 1 128.0621 -0.07
129.0699 C10H9+ 1 129.0699 -0.04
130.0652 C9H8N+ 1 130.0651 0.59
130.0777 C10H10+ 1 130.0777 -0.14
131.0492 C9H7O+ 1 131.0491 0.07
131.0732 C9H9N+ 1 131.073 1.66
131.0856 C10H11+ 1 131.0855 0.59
132.0571 C9H8O+ 1 132.057 1.02
132.0808 C9H10N+ 1 132.0808 0.4
132.0937 C10H12+ 1 132.0934 2.34
133.0522 C8H7NO+ 1 133.0522 -0.44
133.065 C9H9O+ 1 133.0648 1.83
133.0884 C9H11N+ 1 133.0886 -1.19
133.1013 C10H13+ 1 133.1012 0.74
134.0597 C8H8NO+ 1 134.06 -2.46
134.0963 C9H12N+ 1 134.0964 -0.59
135.0679 C8H9NO+ 1 135.0679 0.07
135.0805 C9H11O+ 1 135.0804 0.27
135.1041 C9H13N+ 1 135.1043 -1.35
136.0754 C8H10NO+ 1 136.0757 -1.82
141.0699 C11H9+ 1 141.0699 -0.02
142.0778 C11H10+ 1 142.0777 0.75
143.0729 C10H9N+ 1 143.073 -0.07
143.0856 C11H11+ 1 143.0855 0.55
144.0571 C10H8O+ 1 144.057 1.15
144.0808 C10H10N+ 1 144.0808 0.48
144.0937 C11H12+ 1 144.0934 2.26
145.0649 C10H9O+ 1 145.0648 0.74
145.0886 C10H11N+ 1 145.0886 -0.03
145.1011 C11H13+ 1 145.1012 -0.26
146.0602 C9H8NO+ 1 146.06 1.19
146.0727 C10H10O+ 1 146.0726 0.44
146.0963 C10H12N+ 1 146.0964 -0.64
147.0804 C10H11O+ 1 147.0804 0.04
147.1045 C10H13N+ 1 147.1043 1.66
147.1166 C11H15+ 1 147.1168 -1.68
148.0757 C9H10NO+ 1 148.0757 -0.13
149.0838 C9H11NO+ 1 149.0835 1.73
150.0916 C9H12NO+ 1 150.0913 1.84
152.0622 C12H8+ 1 152.0621 1.16
153.0699 C12H9+ 1 153.0699 -0.12
154.0778 C12H10+ 1 154.0777 0.59
155.0855 C12H11+ 1 155.0855 -0.28
156.081 C11H10N+ 1 156.0808 1.33
156.0935 C12H12+ 1 156.0934 1.01
157.0648 C11H9O+ 1 157.0648 0.21
157.0887 C11H11N+ 1 157.0886 0.46
157.1012 C12H13+ 1 157.1012 0.44
158.0726 C11H10O+ 1 158.0726 -0.07
158.0965 C11H12N+ 1 158.0964 0.48
159.0805 C11H11O+ 1 159.0804 0.53
159.1045 C11H13N+ 1 159.1043 1.64
159.1168 C12H15+ 1 159.1168 -0.1
160.0758 C10H10NO+ 1 160.0757 0.47
160.1121 C11H14N+ 1 160.1121 0.03
162.0914 C10H12NO+ 1 162.0913 0.5
165.07 C13H9+ 1 165.0699 0.55
166.0779 C13H10+ 1 166.0777 0.94
167.0733 C12H9N+ 1 167.073 2.34
167.0856 C13H11+ 1 167.0855 0.4
168.0808 C12H10N+ 1 168.0808 -0.11
168.0932 C13H12+ 1 168.0934 -0.67
169.0648 C12H9O+ 1 169.0648 0.3
169.0888 C12H11N+ 1 169.0886 1.44
169.1011 C13H13+ 1 169.1012 -0.29
170.0963 C12H12N+ 1 170.0964 -0.88
170.109 C13H14+ 1 170.109 0.09
171.0804 C12H11O+ 1 171.0804 -0.2
171.104 C12H13N+ 1 171.1043 -1.66
171.1166 C13H15+ 1 171.1168 -1.41
172.1121 C12H14N+ 1 172.1121 -0.13
173.0965 C12H13O+ 1 173.0961 2.13
173.1202 C12H15N+ 1 173.1199 1.74
174.0915 C11H12NO+ 1 174.0913 1.01
174.1277 C12H16N+ 1 174.1277 -0.18
177.0697 C14H9+ 1 177.0699 -1.19
178.0777 C14H10+ 1 178.0777 -0.22
179.0856 C14H11+ 1 179.0855 0.31
180.0808 C13H10N+ 1 180.0808 0.09
180.0934 C14H12+ 1 180.0934 0.16
181.0648 C13H9O+ 1 181.0648 0.31
181.0885 C13H11N+ 1 181.0886 -0.74
181.1011 C14H13+ 1 181.1012 -0.67
182.0965 C13H12N+ 1 182.0964 0.54
182.1092 C14H14+ 1 182.109 0.95
183.0805 C13H11O+ 1 183.0804 0.18
183.1169 C14H15+ 1 183.1168 0.63
184.0879 C13H12O+ 1 184.0883 -1.88
184.1125 C13H14N+ 1 184.1121 2.24
185.0962 C13H13O+ 1 185.0961 0.54
185.133 C14H17+ 1 185.1325 2.97
186.1278 C13H16N+ 1 186.1277 0.37
188.1071 C12H14NO+ 1 188.107 0.53
189.0697 C15H9+ 1 189.0699 -0.81
190.0779 C15H10+ 1 190.0777 1.3
191.0856 C15H11+ 1 191.0855 0.28
192.0934 C15H12+ 1 192.0934 0.22
193.1012 C15H13+ 1 193.1012 -0.07
194.0972 C14H12N+ 1 194.0964 3.98
194.1091 C15H14+ 1 194.109 0.74
195.0809 C14H11O+ 1 195.0804 2.14
195.1172 C15H15+ 1 195.1168 1.78
196.112 C14H14N+ 1 196.1121 -0.13
197.0967 C14H13O+ 1 197.0961 3.09
197.1327 C15H17+ 1 197.1325 1.35
198.1279 C14H16N+ 1 198.1277 0.69
199.1118 C14H15O+ 1 199.1117 0.28
200.1067 C13H14NO+ 1 200.107 -1.28
202.0776 C16H10+ 1 202.0777 -0.38
203.0856 C16H11+ 1 203.0855 0.4
204.0932 C16H12+ 1 204.0934 -0.55
205.1012 C16H13+ 1 205.1012 0
206.0974 C15H12N+ 1 206.0964 4.92
206.1094 C16H14+ 1 206.109 1.73
207.1056 C15H13N+ 1 207.1043 6.4
207.1171 C16H15+ 1 207.1168 1.38
208.1121 C15H14N+ 1 208.1121 0.02
208.1231 C16H16+ 1 208.1247 -7.62
210.1282 C15H16N+ 1 210.1277 2.03
211.1113 C15H15O+ 1 211.1117 -1.98
212.1076 C14H14NO+ 1 212.107 2.89
212.1431 C15H18N+ 1 212.1434 -1.39
215.0857 C17H11+ 1 215.0855 0.66
216.0935 C17H12+ 1 216.0934 0.9
217.1009 C17H13+ 1 217.1012 -1.26
218.1093 C17H14+ 1 218.109 1.15
219.1167 C17H15+ 1 219.1168 -0.37
220.1121 C16H14N+ 1 220.1121 0.09
221.0966 C16H13O+ 1 221.0961 2.14
222.128 C16H16N+ 1 222.1277 1.3
223.1117 C16H15O+ 1 223.1117 -0.23
229.1012 C18H13+ 1 229.1012 0.01
230.1095 C18H14+ 1 230.109 2.35
231.117 C18H15+ 1 231.1168 0.58
233.0954 C17H13O+ 1 233.0961 -2.94
234.1278 C17H16N+ 1 234.1277 0.27
243.1186 C19H15+ 1 243.1168 7.34
245.133 C19H17+ 1 245.1325 2.22
295.193 C20H25NO+ 1 295.1931 -0.19
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
51.023 3371 8
53.0023 12515.4 29
53.0386 43463 103
54.0338 4617.2 11
55.0178 22228.8 53
55.0542 30699.4 73
56.0495 47886.9 114
63.0232 2165 5
65.0386 42977.8 102
67.0415 4835.1 11
67.0542 88562.6 211
68.0494 8899.1 21
69.0335 9873.8 23
69.0698 8002.7 19
70.0287 71649.4 171
70.0651 78980.2 188
77.0386 15537.8 37
78.0463 3852.6 9
79.0542 208035.2 496
80.0494 40193.5 95
81.0335 19437.9 46
81.0573 6103 14
81.0699 61997.7 148
82.0651 16712 39
83.0493 4438.6 10
84.0444 44219 105
91.0542 418414.1 999
92.0495 30267.1 72
93.0573 13525.2 32
93.0699 175104.4 418
94.0652 66346.4 158
95.0492 110722.7 264
95.073 5942.2 14
95.0855 39401.2 94
96.0443 22580.2 53
96.0808 8463 20
98.06 3380.9 8
102.0466 2573.4 6
103.0542 70694 168
104.0494 2570.9 6
104.0622 12577.2 30
105.0699 209968.2 501
106.0651 102728.1 245
107.049 16107.9 38
107.0731 16872.8 40
107.0855 46411.9 110
108.0446 4846.4 11
108.0808 24267.5 57
109.0523 5839.7 13
109.0647 18948.1 45
109.1012 13816.3 32
110.0601 13616.6 32
115.0543 115617.4 276
116.0621 39557.1 94
117.0574 6356.8 15
117.0699 109458.9 261
118.0651 23691.7 56
118.078 2560.5 6
119.0493 11366.9 27
119.0731 10969.7 26
119.0856 79440.1 189
120.0445 37906.3 90
120.0808 153252.8 365
121.0648 117720.6 281
121.0886 13907.6 33
121.1014 10951.4 26
122.06 20530.6 49
122.0964 22888.7 54
123.0679 9044.2 21
123.0804 6274.2 14
124.0758 8031.2 19
127.0542 5072.4 12
128.062 133570.2 318
129.0699 126700.2 302
130.0652 20504.9 48
130.0777 30908.5 73
131.0492 7449.3 17
131.0732 13531.3 32
131.0856 81062.6 193
132.0571 3362.5 8
132.0808 26754.2 63
132.0937 3591.2 8
133.0522 7934.1 18
133.065 12998.8 31
133.0884 5283.8 12
133.1013 19873.4 47
134.0597 13934.5 33
134.0963 19647.4 46
135.0679 5114.4 12
135.0805 13698.1 32
135.1041 2384.4 5
136.0754 5713.3 13
141.0699 98633.8 235
142.0778 89718.3 214
143.0729 6859.1 16
143.0856 67050.7 160
144.0571 4528.7 10
144.0808 22484.5 53
144.0937 10670.4 25
145.0649 26738 63
145.0886 10344.1 24
145.1011 35147.5 83
146.0602 6135.4 14
146.0727 4515.7 10
146.0963 18706.3 44
147.0804 36092.6 86
147.1045 2693.4 6
147.1166 3464.6 8
148.0757 83821.7 200
149.0838 8202.2 19
150.0916 5840.7 13
152.0622 17307.7 41
153.0699 49441.6 118
154.0778 42994 102
155.0855 67379.4 160
156.081 9776.8 23
156.0935 22740.8 54
157.0648 6785.7 16
157.0887 7493.3 17
157.1012 28224.5 67
158.0726 5942.1 14
158.0965 17506 41
159.0805 11367.8 27
159.1045 5402.3 12
159.1168 8376.3 19
160.0758 6929.4 16
160.1121 10121.2 24
162.0914 9276.8 22
165.07 67372.3 160
166.0779 26101.2 62
167.0733 2967 7
167.0856 50021.9 119
168.0808 6039.4 14
168.0932 16527.7 39
169.0648 4614.1 11
169.0888 3513.3 8
169.1011 34426.1 82
170.0963 9720 23
170.109 2902.8 6
171.0804 7850.9 18
171.104 2306 5
171.1166 8191.4 19
172.1121 8610.5 20
173.0965 4286.8 10
173.1202 2851.4 6
174.0915 6969.9 16
174.1277 3317.3 7
177.0697 3916.1 9
178.0777 32681.2 78
179.0856 45384.3 108
180.0808 2812 6
180.0934 12490.6 29
181.0648 5140 12
181.0885 2520.6 6
181.1011 26772.5 63
182.0965 6325.6 15
182.1092 9272.9 22
183.0805 5081.2 12
183.1169 11349 27
184.0879 3184 7
184.1125 6787 16
185.0962 4722.5 11
185.133 2570.5 6
186.1278 3095.9 7
188.1071 5330.1 12
189.0697 10604.9 25
190.0779 13637.9 32
191.0856 24760 59
192.0934 19646.7 46
193.1012 18631.8 44
194.0972 4163.4 9
194.1091 7830.1 18
195.0809 3116 7
195.1172 10427.2 24
196.112 3465.3 8
197.0967 3792 9
197.1327 4531.2 10
198.1279 3416.8 8
199.1118 3478.4 8
200.1067 2477.5 5
202.0776 17461.8 41
203.0856 28518.1 68
204.0932 11444.7 27
205.1012 22928.9 54
206.0974 2586.8 6
206.1094 10721.6 25
207.1056 3602.2 8
207.1171 8299.8 19
208.1121 4060.2 9
208.1231 2353.9 5
210.1282 4598.6 10
211.1113 3431.3 8
212.1076 3004.9 7
212.1431 4108.9 9
215.0857 13825.6 33
216.0935 9075.6 21
217.1009 16475.5 39
218.1093 3906.1 9
219.1167 12043.7 28
220.1121 3460.7 8
221.0966 2982.2 7
222.128 3452.4 8
223.1117 3774.3 9
229.1012 8148.8 19
230.1095 4293.1 10
231.117 8965 21
233.0954 2436.5 5
234.1278 3965.3 9
243.1186 2842.9 6
245.133 3463.5 8
295.193 7648.9 18
//
