MassBank Record: AU597000

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ZON; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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
//