ACCESSION: MSBNK-Athens_Univ-AU597002
RECORD_TITLE: ZON; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 319.1533
MS$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$SPLASH: splash10-000i-0940000000-12126fbe9399e9acea18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0602 C10H8+ 1 128.0621 -14.33
  129.0699 C10H9+ 1 129.0699 0.04
  131.0852 C10H11+ 1 131.0855 -2.53
  141.0696 C11H9+ 1 141.0699 -2.29
  145.0656 C10H9O+ 1 145.0648 5.4
  147.0431 C9H7O2+ 1 147.0441 -6.78
  147.0822 C10H11O+ 1 147.0804 12.25
  157.064 C11H9O+ 1 157.0648 -4.79
  159.081 C11H11O+ 1 159.0804 3.28
  161.0585 C10H9O2+ 1 161.0597 -7.72
  163.0394 C9H7O3+ 1 163.039 2.49
  165.0175 C8H5O4+ 1 165.0182 -4.64
  169.0649 C12H9O+ 1 169.0648 0.45
  173.0593 C11H9O2+ 1 173.0597 -2.13
  175.0393 C10H7O3+ 1 175.039 1.79
  175.0749 C11H11O2+ 1 175.0754 -2.81
  177.0532 C10H9O3+ 1 177.0546 -7.77
  177.0918 C11H13O2+ 1 177.091 4.45
  185.0594 C12H9O2+ 1 185.0597 -1.83
  187.075 C12H11O2+ 1 187.0754 -2.06
  188.0786 C12H12O2+ 1 188.0832 -24.3
  189.0548 C11H9O3+ 1 189.0546 1.04
  190.0596 C11H10O3+ 1 190.0624 -15.03
  197.0595 C13H9O2+ 1 197.0597 -1.15
  199.0742 C13H11O2+ 1 199.0754 -5.85
  201.09 C13H13O2+ 1 201.091 -5.24
  203.0699 C12H11O3+ 1 203.0703 -2.07
  204.0731 C12H12O3+ 1 204.0781 -24.53
  205.0471 C11H9O4+ 1 205.0495 -11.77
  205.0857 C12H13O3+ 1 205.0859 -1.08
  211.0744 C14H11O2+ 1 211.0754 -4.33
  213.0544 C13H9O3+ 1 213.0546 -0.94
  213.0908 C14H13O2+ 1 213.091 -0.87
  214.0631 C13H10O3+ 1 214.0624 2.98
  215.0699 C13H11O3+ 1 215.0703 -1.85
  217.0854 C13H13O3+ 1 217.0859 -2.28
  219.1727 C15H23O+ 1 219.1743 -7.54
  227.0708 C14H11O3+ 1 227.0703 2.33
  229.0848 C14H13O3+ 1 229.0859 -4.67
  231.0634 C13H11O4+ 1 231.0652 -7.69
  241.0855 C15H13O3+ 1 241.0859 -1.57
  250.0964 C17H14O2+ 1 250.0988 -9.85
  265.121 C18H17O2+ 1 265.1223 -4.78
  283.1318 C18H19O3+ 1 283.1329 -3.91
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  128.0602 432 46
  129.0699 520 55
  131.0852 676 72
  141.0696 712 76
  145.0656 332 35
  147.0431 656 70
  147.0822 340 36
  157.064 2960 317
  159.081 328 35
  161.0585 1008 108
  163.0394 596 64
  165.0175 600 64
  169.0649 1232 132
  173.0593 476 51
  175.0393 1552 166
  175.0749 1716 184
  177.0532 1000 107
  177.0918 700 75
  185.0594 8576 921
  187.075 9300 999
  188.0786 1124 120
  189.0548 3140 337
  190.0596 464 49
  197.0595 540 58
  199.0742 1036 111
  201.09 732 78
  203.0699 7324 786
  204.0731 1368 146
  205.0471 576 61
  205.0857 1032 110
  211.0744 520 55
  213.0544 896 96
  213.0908 880 94
  214.0631 400 42
  215.0699 908 97
  217.0854 344 36
  219.1727 476 51
  227.0708 596 64
  229.0848 1380 148
  231.0634 612 65
  241.0855 1260 135
  250.0964 380 40
  265.121 568 61
  283.1318 424 45
//