ACCESSION: MSBNK-Athens_Univ-AU597001
RECORD_TITLE: ZON; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5970
CH$NAME: ZON
CH$NAME: 15,17-Dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
CH$NAME: 16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.1467
CH$SMILES: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
CH$IUPAC: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3
CH$LINK: CAS
17924-92-4
CH$LINK: CHEMSPIDER
145156
CH$LINK: INCHIKEY
MBMQEIFVQACCCH-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:165628
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.895 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 319.1531
MS$FOCUSED_ION: PRECURSOR_M/Z 319.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
PK$SPLASH: splash10-0019-0590000000-072fa2b9d9c4b3c75d63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0955 C8H13O+ 1 125.0961 -4.67
157.0643 C11H9O+ 1 157.0648 -3.03
161.0588 C10H9O2+ 1 161.0597 -5.93
165.0179 C8H5O4+ 1 165.0182 -2.23
169.0621 C12H9O+ 1 169.0648 -16.03
173.0576 C11H9O2+ 1 173.0597 -12.12
175.0388 C10H7O3+ 1 175.039 -1.25
175.0731 C11H11O2+ 1 175.0754 -12.94
177.0547 C10H9O3+ 1 177.0546 0.32
177.0908 C11H13O2+ 1 177.091 -0.9
178.0599 C10H10O3+ 1 178.0624 -14.06
185.0589 C12H9O2+ 1 185.0597 -4.3
186.0639 C12H10O2+ 1 186.0675 -19.68
187.0748 C12H11O2+ 1 187.0754 -3.06
189.0544 C11H9O3+ 1 189.0546 -1.26
199.0744 C13H11O2+ 1 199.0754 -4.83
201.0899 C13H13O2+ 1 201.091 -5.44
203.0697 C12H11O3+ 1 203.0703 -2.97
203.105 C13H15O2+ 1 203.1067 -7.94
204.0732 C12H12O3+ 1 204.0781 -23.88
205.0852 C12H13O3+ 1 205.0859 -3.68
206.0913 C12H14O3+ 1 206.0937 -11.96
213.0553 C13H9O3+ 1 213.0546 3.02
213.0895 C14H13O2+ 1 213.091 -6.92
215.0695 C13H11O3+ 1 215.0703 -3.66
215.1069 C14H15O2+ 1 215.1067 1.34
217.0855 C13H13O3+ 1 217.0859 -1.96
219.1766 C15H23O+ 1 219.1743 10.27
221.0807 C12H13O4+ 1 221.0808 -0.63
227.0701 C14H11O3+ 1 227.0703 -0.89
229.0849 C14H13O3+ 1 229.0859 -4.26
231.0642 C13H11O4+ 1 231.0652 -4.36
232.0686 C13H12O4+ 1 232.073 -18.97
239.1084 C16H15O2+ 1 239.1067 7.34
241.0868 C15H13O3+ 1 241.0859 3.7
241.1229 C16H17O2+ 1 241.1223 2.26
242.0894 C15H14O3+ 1 242.0937 -17.96
243.1007 C15H15O3+ 1 243.1016 -3.59
249.0755 C13H13O5+ 1 249.0757 -1
255.1375 C17H19O2+ 1 255.138 -1.75
256.1397 C17H20O2+ 1 256.1458 -23.71
257.1536 C17H21O2+ 1 257.1536 0.04
259.0957 C15H15O4+ 1 259.0965 -3.04
265.1211 C18H17O2+ 1 265.1223 -4.45
283.1318 C18H19O3+ 1 283.1329 -3.61
284.1353 C18H20O3+ 1 284.1407 -19.01
301.1436 C18H21O4+ 1 301.1434 0.71
302.1479 C18H22O4+ 1 302.1513 -11.07
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
125.0955 636 54
157.0643 632 53
161.0588 624 53
165.0179 892 75
169.0621 448 38
173.0576 376 32
175.0388 684 58
175.0731 468 39
177.0547 784 66
177.0908 428 36
178.0599 400 34
185.0589 4548 387
186.0639 464 39
187.0748 11736 999
189.0544 2176 185
199.0744 680 57
201.0899 592 50
203.0697 4796 408
203.105 380 32
204.0732 804 68
205.0852 1968 167
206.0913 400 34
213.0553 1168 99
213.0895 816 69
215.0695 1964 167
215.1069 320 27
217.0855 1716 146
219.1766 324 27
221.0807 532 45
227.0701 1344 114
229.0849 2780 236
231.0642 4940 420
232.0686 652 55
239.1084 376 32
241.0868 1276 108
241.1229 400 34
242.0894 524 44
243.1007 656 55
249.0755 600 51
255.1375 1420 120
256.1397 432 36
257.1536 308 26
259.0957 516 43
265.1211 2792 237
283.1318 6992 595
284.1353 2384 202
301.1436 3248 276
302.1479 860 73
//
