ACCESSION: MSBNK-LCSB-LU026902
RECORD_TITLE: Flurandrenolide; 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 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 8994
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8990
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.165 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 600389.8125
MS$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$SPLASH: splash10-0101-1982000000-e86ba7cb3dab1b73625f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 1.36
69.0336 C4H5O+ 2 69.0335 2.05
81.0699 C6H9+ 2 81.0699 -0.06
83.0492 C5H7O+ 2 83.0491 1.17
93.07 C7H9+ 2 93.0699 1.35
95.0857 C7H11+ 2 95.0855 1.46
97.0648 C6H9O+ 2 97.0648 0.39
99.044 C5H7O2+ 2 99.0441 -0.69
101.0233 C4H5O3+ 2 101.0233 -0.22
105.07 C8H9+ 2 105.0699 0.76
107.0856 C8H11+ 2 107.0855 0.62
109.0648 C7H9O+ 2 109.0648 0.48
115.0391 C5H7O3+ 2 115.039 1.21
119.0857 C9H11+ 2 119.0855 1.84
121.0649 C8H9O+ 2 121.0648 0.56
123.0806 C8H11O+ 2 123.0804 0.99
127.0554 C7H8FO+ 2 127.0554 -0.08
131.0856 C10H11+ 2 131.0855 0.94
133.0649 C9H9O+ 2 133.0648 0.46
133.1013 C10H13+ 2 133.1012 1.08
135.0804 C9H11O+ 2 135.0804 -0.63
137.0596 C8H9O2+ 2 137.0597 -0.63
139.0556 C8H8FO+ 2 139.0554 1.71
139.0753 C8H11O2+ 2 139.0754 -0.36
141.0708 C8H10FO+ 2 141.071 -1.63
143.0856 C11H11+ 2 143.0855 0.55
145.065 C10H9O+ 2 145.0648 1.48
145.1014 C11H13+ 2 145.1012 1.21
147.0803 C10H11O+ 2 147.0804 -1
147.1168 C11H15+ 2 147.1168 -0.12
149.0958 C10H13O+ 2 149.0961 -2.17
151.0918 C10H12F+ 1 151.0918 0.3
155.0858 C12H11+ 2 155.0855 1.99
157.1015 C12H13+ 2 157.1012 2.19
159.0805 C11H11O+ 2 159.0804 0.43
159.1171 C12H15+ 2 159.1168 1.43
161.0963 C11H13O+ 2 161.0961 1.22
163.0754 C10H11O2+ 2 163.0754 0.17
169.1013 C13H13+ 2 169.1012 0.88
171.0807 C12H11O+ 2 171.0804 1.4
171.1171 C13H15+ 2 171.1168 1.8
173.0962 C12H13O+ 2 173.0961 0.89
181.1019 C11H14FO+ 2 181.1023 -2.43
183.0809 C13H11O+ 2 183.0804 2.43
183.117 C14H15+ 2 183.1168 1.21
185.0963 C13H13O+ 2 185.0961 1.37
187.1122 C13H15O+ 2 187.1117 2.37
189.0911 C12H13O2+ 2 189.091 0.58
193.1014 C15H13+ 2 193.1012 1.04
195.1167 C15H15+ 2 195.1168 -0.49
197.0961 C14H13O+ 2 197.0961 0
197.1324 C15H17+ 2 197.1325 -0.36
199.1118 C14H15O+ 2 199.1117 0.43
207.1172 C16H15+ 2 207.1168 1.82
209.0971 C12H14FO2+ 2 209.0972 -0.51
209.1327 C16H17+ 2 209.1325 1.05
211.1122 C15H15O+ 2 211.1117 2.22
213.1275 C15H17O+ 2 213.1274 0.45
219.118 C14H16FO+ 2 219.118 -0.08
221.0965 C16H13O+ 2 221.0961 1.86
221.1323 C17H17+ 2 221.1325 -0.87
223.1117 C16H15O+ 2 223.1117 -0.29
225.1274 C16H17O+ 2 225.1274 -0.04
227.1434 C16H19O+ 2 227.143 1.49
233.1326 C18H17+ 2 233.1325 0.36
235.1488 C15H20FO+ 2 235.1493 -2.18
237.1276 C17H17O+ 2 237.1274 0.74
239.1435 C17H19O+ 2 239.143 2.06
241.1591 C17H21O+ 2 241.1587 1.77
245.1336 C16H18FO+ 2 245.1336 0.11
247.1495 C16H20FO+ 2 247.1493 1.02
249.1636 C19H21+ 2 249.1638 -0.54
251.1435 C18H19O+ 2 251.143 1.91
253.1591 C18H21O+ 2 253.1587 1.75
257.1342 C17H18FO+ 2 257.1336 2.43
261.1654 C17H22FO+ 2 261.1649 1.77
263.1435 C19H19O+ 2 263.143 1.76
265.1589 C19H21O+ 2 265.1587 0.87
267.1742 C19H23O+ 2 267.1743 -0.7
271.1507 C18H20FO+ 3 271.1493 5.25
277.159 C20H21O+ 2 277.1587 1.25
281.1541 C19H21O2+ 2 281.1536 1.77
283.1502 C19H20FO+ 3 283.1493 3.39
287.1434 C21H19O+ 2 287.143 1.36
303.1758 C19H24FO2+ 3 303.1755 0.98
315.1761 C20H24FO2+ 3 315.1755 1.88
323.1644 C21H23O3+ 2 323.1642 0.81
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
59.0492 12936.3 370
69.0336 2525.1 72
81.0699 3123.4 89
83.0492 5739.4 164
93.07 3024.4 86
95.0857 3438 98
97.0648 7168.3 205
99.044 12947 370
101.0233 6424.8 183
105.07 9413.1 269
107.0856 3926.8 112
109.0648 5120.2 146
115.0391 6580.1 188
119.0857 5914.9 169
121.0649 23722.5 679
123.0806 4263.9 122
127.0554 3658 104
131.0856 5856.2 167
133.0649 4654.4 133
133.1013 3466.7 99
135.0804 9019.7 258
137.0596 2665.5 76
139.0556 10913.1 312
139.0753 2696.3 77
141.0708 3669 105
143.0856 10114.7 289
145.065 3737 106
145.1014 7766.6 222
147.0803 9680.6 277
147.1168 3786.4 108
149.0958 2837.2 81
151.0918 2636.3 75
155.0858 6880.2 196
157.1015 10540.7 301
159.0805 8821.3 252
159.1171 3809.8 109
161.0963 9357.1 267
163.0754 2473.6 70
169.1013 11695 334
171.0807 12809.3 366
171.1171 4414.2 126
173.0962 13963.3 399
181.1019 19496.5 558
183.0809 2814.2 80
183.117 6213.4 177
185.0963 10393.5 297
187.1122 6885.6 197
189.0911 1941.9 55
193.1014 4665.7 133
195.1167 5976.7 171
197.0961 6073.9 173
197.1324 3318.5 95
199.1118 6048.6 173
207.1172 14950 428
209.0971 9559.5 273
209.1327 6498.8 186
211.1122 7785.5 222
213.1275 5335.3 152
219.118 4760.7 136
221.0965 2420.9 69
221.1323 6552.8 187
223.1117 6772 193
225.1274 28214.7 807
227.1434 12518 358
233.1326 2942.9 84
235.1488 7853.4 224
237.1276 11764.1 336
239.1435 11756 336
241.1591 5512.1 157
245.1336 16618.3 475
247.1495 19487.7 557
249.1636 3317.9 94
251.1435 4925.9 141
253.1591 6965.2 199
257.1342 5066.5 145
261.1654 8432.9 241
263.1435 15642.4 447
265.1589 26750.9 765
267.1742 5630.9 161
271.1507 3420.7 97
277.159 27014.9 773
281.1541 8929.7 255
283.1502 5079.9 145
287.1434 3861.9 110
303.1758 29187.7 835
315.1761 20601.1 589
323.1644 34893.8 999
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