ACCESSION: MSBNK-LCSB-LU026905
RECORD_TITLE: Flurandrenolide; 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 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 8989
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8984
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 351690.40625
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$SPLASH: splash10-054o-4900000000-08fd27f2e5ea86167926
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.23
  59.0491 C3H7O+ 1 59.0491 -0.84
  67.0542 C5H7+ 1 67.0542 -0.08
  69.0336 C4H5O+ 1 69.0335 0.94
  71.0492 C4H7O+ 1 71.0491 1.06
  79.0543 C6H7+ 2 79.0542 0.4
  81.0699 C6H9+ 2 81.0699 0.41
  83.0491 C5H7O+ 2 83.0491 -0.2
  91.0543 C7H7+ 2 91.0542 0.42
  93.07 C7H9+ 2 93.0699 1.35
  95.0492 C6H7O+ 2 95.0491 0.34
  95.0856 C7H11+ 2 95.0855 1.3
  97.0648 C6H9O+ 2 97.0648 -0.16
  99.0443 C5H7O2+ 2 99.0441 2
  105.07 C8H9+ 2 105.0699 0.91
  107.0494 C7H7O+ 2 107.0491 2.33
  107.0857 C8H11+ 2 107.0855 1.76
  109.065 C7H9O+ 2 109.0648 1.88
  117.07 C9H9+ 2 117.0699 1.09
  119.0857 C9H11+ 2 119.0855 1.27
  121.0649 C8H9O+ 2 121.0648 0.56
  123.0807 C8H11O+ 2 123.0804 2.36
  127.0555 C7H8FO+ 2 127.0554 1.24
  129.0699 C10H9+ 2 129.0699 0.43
  131.0855 C10H11+ 2 131.0855 -0.23
  133.065 C9H9O+ 2 133.0648 1.61
  133.1014 C10H13+ 2 133.1012 1.54
  135.081 C9H11O+ 2 135.0804 4.23
  139.0555 C8H8FO+ 2 139.0554 0.94
  142.078 C11H10+ 2 142.0777 2.04
  143.0858 C11H11+ 2 143.0855 1.72
  145.0652 C10H9O+ 2 145.0648 2.85
  145.1013 C11H13+ 2 145.1012 0.89
  147.0808 C10H11O+ 2 147.0804 2.22
  154.078 C12H10+ 2 154.0777 2.08
  155.0855 C12H11+ 2 155.0855 -0.47
  157.0648 C11H9O+ 2 157.0648 0.3
  157.101 C12H13+ 2 157.1012 -0.92
  159.0805 C11H11O+ 2 159.0804 0.63
  161.0963 C11H13O+ 2 161.0961 1.6
  163.0929 C11H12F+ 1 163.0918 6.84
  169.1009 C13H13+ 2 169.1012 -1.55
  171.0806 C12H11O+ 2 171.0804 0.87
  179.0858 C14H11+ 2 179.0855 1.25
  183.1172 C14H15+ 2 183.1168 2.13
  185.0959 C13H13O+ 2 185.0961 -0.94
  192.0937 C15H12+ 2 192.0934 1.73
  193.1014 C15H13+ 2 193.1012 1.04
  195.0809 C14H11O+ 2 195.0804 2.53
  195.1173 C15H15+ 2 195.1168 2.33
  197.0961 C14H13O+ 2 197.0961 0.07
  219.1174 C14H16FO+ 2 219.118 -2.59
  221.0961 C16H13O+ 2 221.0961 -0.14
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  55.0179 15038.4 302
  59.0491 11482.3 231
  67.0542 9738.3 196
  69.0336 7502.2 151
  71.0492 4072.3 82
  79.0543 25037.8 504
  81.0699 14000.5 282
  83.0491 9804.3 197
  91.0543 47547.6 957
  93.07 20593.1 414
  95.0492 18155.1 365
  95.0856 2905.2 58
  97.0648 12242.9 246
  99.0443 3367.4 67
  105.07 49596.9 999
  107.0494 7833.5 157
  107.0857 4126.7 83
  109.065 7856.2 158
  117.07 19137.8 385
  119.0857 17395.5 350
  121.0649 17772.8 357
  123.0807 3277.6 66
  127.0555 5131.1 103
  129.0699 22309.7 449
  131.0855 22752.1 458
  133.065 4578.7 92
  133.1014 5564.8 112
  135.081 2687.2 54
  139.0555 16150.2 325
  142.078 15218.2 306
  143.0858 21449 432
  145.0652 8911.9 179
  145.1013 10149.1 204
  147.0808 5284 106
  154.078 7468.8 150
  155.0855 17971.5 361
  157.0648 4148.7 83
  157.101 9924.1 199
  159.0805 8144.1 164
  161.0963 4250.7 85
  163.0929 2202.1 44
  169.1009 9728.3 195
  171.0806 8457.5 170
  179.0858 14627 294
  183.1172 5757.9 115
  185.0959 1897.3 38
  192.0937 11679.3 235
  193.1014 10817.1 217
  195.0809 4407.5 88
  195.1173 2462 49
  197.0961 4092.7 82
  219.1174 2939.5 59
  221.0961 2734.2 55
//