ACCESSION: MSBNK-Athens_Univ-AU597004
RECORD_TITLE: ZON; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.896 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$FOCUSED_ION: BASE_PEAK 319.1537
MS$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: splash10-004i-0900000000-ba4a89722b5e2483442a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0548 C9H7+ 1 115.0542 5.34
123.0436 C7H7O2+ 1 123.0441 -3.46
127.0547 C10H7+ 1 127.0542 3.91
128.0611 C10H8+ 1 128.0621 -7.47
129.0692 C10H9+ 1 129.0699 -5.05
131.05 C9H7O+ 1 131.0491 6.67
132.0549 C9H8O+ 1 132.057 -15.71
133.0647 C9H9O+ 1 133.0648 -0.59
139.0539 C11H7+ 1 139.0542 -2.07
141.0694 C11H9+ 1 141.0699 -3.03
143.0505 C10H7O+ 1 143.0491 9.25
145.0654 C10H9O+ 1 145.0648 4.43
147.0431 C9H7O2+ 1 147.0441 -6.56
147.0797 C10H11O+ 1 147.0804 -5.09
149.0584 C9H9O2+ 1 149.0597 -8.64
152.0614 C12H8+ 1 152.0621 -4.52
153.0699 C12H9+ 1 153.0699 0.15
157.0645 C11H9O+ 1 157.0648 -1.91
160.0517 C10H8O2+ 1 160.0519 -1.11
161.0595 C10H9O2+ 1 161.0597 -1.38
168.0555 C12H8O+ 1 168.057 -8.43
169.0635 C12H9O+ 1 169.0648 -7.65
173.0584 C11H9O2+ 1 173.0597 -7.41
174.0672 C11H10O2+ 1 174.0675 -1.8
175.0384 C10H7O3+ 1 175.039 -3.5
175.0747 C11H11O2+ 1 175.0754 -3.91
177.0556 C10H9O3+ 1 177.0546 5.53
184.052 C12H8O2+ 1 184.0519 0.41
185.0599 C12H9O2+ 1 185.0597 0.78
186.0644 C12H10O2+ 1 186.0675 -16.68
187.0745 C12H11O2+ 1 187.0754 -4.53
189.0538 C11H9O3+ 1 189.0546 -4.38
197.0578 C13H9O2+ 1 197.0597 -9.44
203.0708 C12H11O3+ 1 203.0703 2.73
213.0533 C13H9O3+ 1 213.0546 -6.38
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
115.0548 1044 232
123.0436 340 75
127.0547 440 98
128.0611 3004 669
129.0692 2232 497
131.05 848 189
132.0549 480 107
133.0647 568 126
139.0539 680 151
141.0694 2220 495
143.0505 692 154
145.0654 428 95
147.0431 2732 609
147.0797 636 141
149.0584 568 126
152.0614 432 96
153.0699 360 80
157.0645 4480 999
160.0517 2188 487
161.0595 2180 486
168.0555 688 153
169.0635 1064 237
173.0584 316 70
174.0672 428 95
175.0384 2900 646
175.0747 1460 325
177.0556 308 68
184.052 348 77
185.0599 2388 532
186.0644 544 121
187.0745 864 192
189.0538 988 220
197.0578 556 123
203.0708 640 142
213.0533 388 86
//
