ACCESSION: MSBNK-LCSB-LU026903
RECORD_TITLE: Flurandrenolide; LC-ESI-QFT; MS2; CE: 45; 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 269
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 9017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9016
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flurandrenolide
CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H33FO6
CH$EXACT_MASS: 436.2261
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: CAS
1524-88-5
CH$LINK: CHEBI
5127
CH$LINK: KEGG
D00328
CH$LINK: PUBCHEM
CID:15209
CH$LINK: INCHIKEY
POPFMWWJOGLOIF-XWCQMRHXSA-N
CH$LINK: CHEMSPIDER
14475
AC$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
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$CHROMATOGRAPHY: RETENTION_TIME 17.165 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 437.2334
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 420100.90625
MS$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$SPLASH: splash10-0ab9-1930000000-30a21510db83994510a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.37
59.0492 C3H7O+ 1 59.0491 0.52
67.0543 C5H7+ 1 67.0542 0.95
69.0335 C4H5O+ 1 69.0335 0.5
71.0492 C4H7O+ 1 71.0491 0.64
79.0543 C6H7+ 2 79.0542 0.59
81.0699 C6H9+ 2 81.0699 0.13
83.0492 C5H7O+ 2 83.0491 1.27
91.0543 C7H7+ 2 91.0542 1
93.07 C7H9+ 2 93.0699 1.02
95.0493 C6H7O+ 2 95.0491 1.55
95.0856 C7H11+ 2 95.0855 0.97
97.065 C6H9O+ 2 97.0648 2.28
99.0441 C5H7O2+ 2 99.0441 0.61
101.0234 C4H5O3+ 2 101.0233 0.46
105.07 C8H9+ 2 105.0699 0.76
107.0492 C7H7O+ 2 107.0491 0.34
107.0855 C8H11+ 2 107.0855 -0.24
109.0649 C7H9O+ 2 109.0648 0.97
115.0392 C5H7O3+ 2 115.039 1.87
117.0699 C9H9+ 2 117.0699 0.3
119.0857 C9H11+ 2 119.0855 1.71
121.0649 C8H9O+ 2 121.0648 0.69
123.0806 C8H11O+ 2 123.0804 1.05
127.0552 C7H8FO+ 2 127.0554 -1.4
129.0697 C10H9+ 2 129.0699 -1.58
131.0856 C10H11+ 2 131.0855 0.94
133.0648 C9H9O+ 2 133.0648 -0.23
133.1014 C10H13+ 2 133.1012 1.43
135.0806 C9H11O+ 2 135.0804 1.52
137.0602 C8H9O2+ 2 137.0597 3.27
139.0556 C8H8FO+ 2 139.0554 1.6
139.0753 C8H11O2+ 2 139.0754 -0.14
141.0709 C8H10FO+ 2 141.071 -0.98
142.0776 C11H10+ 2 142.0777 -0.43
143.0855 C11H11+ 2 143.0855 0.12
145.0651 C10H9O+ 2 145.0648 2.21
145.1013 C11H13+ 2 145.1012 0.58
147.0806 C10H11O+ 2 147.0804 0.97
147.117 C11H15+ 2 147.1168 1.33
149.0958 C10H13O+ 2 149.0961 -2.17
151.0921 C10H12F+ 1 151.0918 2.32
154.078 C12H10+ 2 154.0777 1.78
155.0855 C12H11+ 2 155.0855 -0.18
157.0646 C11H9O+ 2 157.0648 -1.35
157.1014 C12H13+ 2 157.1012 1.32
159.0806 C11H11O+ 2 159.0804 1.01
159.1169 C12H15+ 2 159.1168 0.19
161.0965 C11H13O+ 2 161.0961 2.55
163.0757 C10H11O2+ 2 163.0754 1.86
163.0915 C11H12F+ 1 163.0918 -1.48
169.1013 C13H13+ 2 169.1012 0.97
171.0805 C12H11O+ 2 171.0804 0.42
171.117 C13H15+ 2 171.1168 0.82
173.0962 C12H13O+ 2 173.0961 0.8
179.0858 C14H11+ 2 179.0855 1.67
181.1021 C11H14FO+ 2 181.1023 -1.08
183.0808 C13H11O+ 2 183.0804 2.01
183.1172 C14H15+ 2 183.1168 2.21
185.096 C13H13O+ 2 185.0961 -0.45
187.112 C13H15O+ 2 187.1117 1.23
189.0915 C12H13O2+ 2 189.091 2.76
192.0938 C15H12+ 2 192.0934 2.13
193.1016 C15H13+ 2 193.1012 2.3
195.0806 C14H11O+ 2 195.0804 1.04
195.1171 C15H15+ 2 195.1168 1.47
197.0964 C14H13O+ 2 197.0961 1.62
197.1327 C15H17+ 2 197.1325 1.12
199.1121 C14H15O+ 2 199.1117 1.66
207.1173 C16H15+ 2 207.1168 2.41
209.0968 C12H14FO2+ 2 209.0972 -1.89
209.1327 C16H17+ 2 209.1325 0.83
211.1118 C15H15O+ 2 211.1117 0.26
213.1279 C15H17O+ 2 213.1274 2.53
221.0966 C16H13O+ 2 221.0961 2.28
221.1329 C17H17+ 2 221.1325 1.89
223.1123 C16H15O+ 2 223.1117 2.44
225.1276 C16H17O+ 2 225.1274 1.11
227.1429 C16H19O+ 2 227.143 -0.73
233.1326 C18H17+ 2 233.1325 0.49
235.1489 C15H20FO+ 2 235.1493 -1.47
237.1278 C17H17O+ 2 237.1274 1.64
239.1431 C17H19O+ 2 239.143 0.15
241.1588 C17H21O+ 2 241.1587 0.38
245.1335 C16H18FO+ 2 245.1336 -0.57
247.1492 C16H20FO+ 2 247.1493 -0.4
249.1642 C19H21+ 2 249.1638 1.66
251.1436 C18H19O+ 2 251.143 2.09
253.1586 C18H21O+ 2 253.1587 -0.42
257.1342 C17H18FO+ 2 257.1336 2.43
261.165 C17H22FO+ 2 261.1649 0.48
263.1429 C19H19O+ 2 263.143 -0.44
265.1589 C19H21O+ 2 265.1587 0.87
267.1738 C19H23O+ 2 267.1743 -2.19
271.1491 C18H20FO+ 2 271.1493 -0.71
277.1592 C20H21O+ 2 277.1587 1.8
281.1532 C19H21O2+ 2 281.1536 -1.6
283.1503 C19H20FO+ 3 283.1493 3.72
287.1418 C21H19O+ 2 287.143 -4.16
303.1759 C19H24FO2+ 3 303.1755 1.28
315.1759 C20H24FO2+ 3 315.1755 1.39
323.1645 C21H23O3+ 2 323.1642 1.09
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
55.0179 6516.2 184
59.0492 15445.9 438
67.0543 2547.8 72
69.0335 4529 128
71.0492 4562.7 129
79.0543 5187.7 147
81.0699 11144.1 316
83.0492 9669.9 274
91.0543 7450.5 211
93.07 15336.5 435
95.0493 4334.3 123
95.0856 5114.2 145
97.065 10481.3 297
99.0441 8621.9 244
101.0234 5571.2 158
105.07 24229.3 687
107.0492 6271.9 178
107.0855 7493.5 212
109.0649 10648.5 302
115.0392 2356.3 66
117.0699 7251.6 205
119.0857 11949.7 339
121.0649 33086.1 939
123.0806 7317.5 207
127.0552 4454.8 126
129.0697 3493.8 99
131.0856 15110 428
133.0648 9264.1 262
133.1014 8525.1 241
135.0806 10917.2 309
137.0602 3958.7 112
139.0556 21090.5 598
139.0753 2347.8 66
141.0709 13077.9 371
142.0776 3384.8 96
143.0855 26744.6 759
145.0651 5646.1 160
145.1013 16876 478
147.0806 13771.9 390
147.117 8182.1 232
149.0958 4777.7 135
151.0921 3720.6 105
154.078 2249.4 63
155.0855 13703.9 388
157.0646 3516.3 99
157.1014 16764 475
159.0806 14381.4 408
159.1169 3495 99
161.0965 8881.1 252
163.0757 3320.3 94
163.0915 2403.5 68
169.1013 14318.7 406
171.0805 14582.2 413
171.117 8688.3 246
173.0962 18581.3 527
179.0858 4635.6 131
181.1021 35197.4 999
183.0808 3054.2 86
183.1172 10962.1 311
185.096 10594 300
187.112 6522.8 185
189.0915 3438.2 97
192.0938 2567.5 72
193.1016 7772.1 220
195.0806 2368.3 67
195.1171 15176.8 430
197.0964 5404 153
197.1327 8103.2 229
199.1121 5790.9 164
207.1173 19480.4 552
209.0968 9331.9 264
209.1327 8341.8 236
211.1118 12269.2 348
213.1279 4585.4 130
221.0966 4424.8 125
221.1329 7393.5 209
223.1123 6388.3 181
225.1276 14522.4 412
227.1429 8136.9 230
233.1326 4708.2 133
235.1489 5918.6 167
237.1278 7802.8 221
239.1431 12975.4 368
241.1588 2813.2 79
245.1335 7842.4 222
247.1492 10216.8 289
249.1642 1961.9 55
251.1436 3977.7 112
253.1586 4139.4 117
257.1342 2618.4 74
261.165 5776.6 163
263.1429 5783.1 164
265.1589 8116.1 230
267.1738 2193 62
271.1491 2375 67
277.1592 5411.3 153
281.1532 2248.9 63
283.1503 2424.7 68
287.1418 2977.8 84
303.1759 4749.4 134
315.1759 3355.3 95
323.1645 3677.4 104
//
