ACCESSION: MSBNK-Athens_Univ-AU597000
RECORD_TITLE: ZON; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 319.1541
MS$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: splash10-0uxr-0049000000-965a646aa19d4fa89638
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0181 C8H5O4+ 1 165.0182 -0.78
187.0755 C12H11O2+ 1 187.0754 1.02
189.0558 C11H9O3+ 1 189.0546 6.06
203.0703 C12H11O3+ 1 203.0703 0.34
205.0868 C12H13O3+ 1 205.0859 4.12
215.0695 C13H11O3+ 1 215.0703 -3.51
217.086 C13H13O3+ 1 217.0859 0.28
229.0861 C14H13O3+ 1 229.0859 0.98
231.0654 C13H11O4+ 1 231.0652 0.83
232.0688 C13H12O4+ 1 232.073 -18.22
245.0808 C14H13O4+ 1 245.0808 -0.3
249.0754 C13H13O5+ 1 249.0757 -1.36
255.1377 C17H19O2+ 1 255.138 -1.19
257.1552 C17H21O2+ 1 257.1536 6.39
259.0963 C15H15O4+ 1 259.0965 -0.68
265.1232 C18H17O2+ 1 265.1223 3.19
266.1275 C18H18O2+ 1 266.1301 -9.84
275.1644 C17H23O3+ 1 275.1642 0.77
283.1334 C18H19O3+ 1 283.1329 1.95
284.1351 C18H20O3+ 1 284.1407 -19.84
301.1437 C18H21O4+ 1 301.1434 0.73
302.1474 C18H22O4+ 1 302.1513 -12.78
319.1535 C18H23O5+ 1 319.154 -1.61
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
165.0181 852 43
187.0755 1912 96
189.0558 316 15
203.0703 492 24
205.0868 336 16
215.0695 584 29
217.086 1440 72
229.0861 812 40
231.0654 1500 75
232.0688 376 18
245.0808 376 18
249.0754 452 22
255.1377 540 27
257.1552 1108 55
259.0963 384 19
265.1232 900 45
266.1275 412 20
275.1644 320 16
283.1334 9124 460
284.1351 2080 104
301.1437 19792 999
302.1474 4836 244
319.1535 19460 982
//
