ACCESSION: MSBNK-Athens_Univ-AU597003
RECORD_TITLE: ZON; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 319.1534
MS$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: splash10-0550-0910000000-bf43e0250868442e17bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.37
123.044 C7H7O2+ 1 123.0441 -0.12
128.0615 C10H8+ 1 128.0621 -4.69
129.0694 C10H9+ 1 129.0699 -3.76
131.0497 C9H7O+ 1 131.0491 4.58
131.0837 C10H11+ 1 131.0855 -14.06
133.064 C9H9O+ 1 133.0648 -5.7
139.0534 C11H7+ 1 139.0542 -5.92
141.0698 C11H9+ 1 141.0699 -0.86
144.058 C10H8O+ 1 144.057 7.33
145.0629 C10H9O+ 1 145.0648 -12.89
147.044 C9H7O2+ 1 147.0441 -0.64
147.0794 C10H11O+ 1 147.0804 -7.3
149.0593 C9H9O2+ 1 149.0597 -3.03
153.0687 C12H9+ 1 153.0699 -7.61
157.0645 C11H9O+ 1 157.0648 -1.92
158.0691 C11H10O+ 1 158.0726 -22.12
159.0789 C11H11O+ 1 159.0804 -9.58
160.0511 C10H8O2+ 1 160.0519 -5.03
161.0597 C10H9O2+ 1 161.0597 0.11
163.0759 C10H11O2+ 1 163.0754 3.48
165.0202 C8H5O4+ 1 165.0182 12.16
167.048 C12H7O+ 1 167.0491 -6.6
168.0579 C12H8O+ 1 168.057 5.78
169.0641 C12H9O+ 1 169.0648 -4.12
173.0577 C11H9O2+ 1 173.0597 -11.79
175.0386 C10H7O3+ 1 175.039 -2.29
175.075 C11H11O2+ 1 175.0754 -2.17
176.0794 C11H12O2+ 1 176.0832 -21.4
177.0553 C10H9O3+ 1 177.0546 3.74
177.0898 C11H13O2+ 1 177.091 -6.63
184.051 C12H8O2+ 1 184.0519 -4.62
185.059 C12H9O2+ 1 185.0597 -3.75
186.0633 C12H10O2+ 1 186.0675 -22.68
187.0747 C12H11O2+ 1 187.0754 -3.5
188.0798 C12H12O2+ 1 188.0832 -17.73
189.0535 C11H9O3+ 1 189.0546 -5.78
197.0595 C13H9O2+ 1 197.0597 -1.05
199.0754 C13H11O2+ 1 199.0754 0.14
201.0911 C13H13O2+ 1 201.091 0.47
203.0694 C12H11O3+ 1 203.0703 -4.49
204.0733 C12H12O3+ 1 204.0781 -23.67
213.0528 C13H9O3+ 1 213.0546 -8.69
214.059 C13H10O3+ 1 214.0624 -16.06
215.069 C13H11O3+ 1 215.0703 -5.97
219.1728 C15H23O+ 1 219.1743 -7.12
226.0624 C14H10O3+ 1 226.0624 -0.34
227.0706 C14H11O3+ 1 227.0703 1.34
229.0841 C14H13O3+ 1 229.0859 -7.9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
115.0537 644 103
123.044 368 59
128.0615 932 150
129.0694 1656 267
131.0497 428 69
131.0837 628 101
133.064 524 84
139.0534 356 57
141.0698 2480 400
144.058 308 49
145.0629 372 60
147.044 1268 204
147.0794 912 147
149.0593 356 57
153.0687 416 67
157.0645 6192 999
158.0691 780 125
159.0789 528 85
160.0511 1632 263
161.0597 2416 389
163.0759 308 49
165.0202 340 54
167.048 368 59
168.0579 508 81
169.0641 1728 278
173.0577 568 91
175.0386 3124 504
175.075 2692 434
176.0794 564 90
177.0553 764 123
177.0898 648 104
184.051 400 64
185.059 5648 911
186.0633 1088 175
187.0747 3700 596
188.0798 408 65
189.0535 1348 217
197.0595 500 80
199.0754 496 80
201.0911 432 69
203.0694 4120 664
204.0733 536 86
213.0528 820 132
214.059 304 49
215.069 372 60
219.1728 308 49
226.0624 324 52
227.0706 396 63
229.0841 396 63
//
