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MassBank Record: AC000292

Zearalenone; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000292
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zearalenone
CH$NAME: F2 Toxin
CH$NAME: (2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.14672
CH$SMILES: C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O
CH$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/b7-3+/t12-/m0/s1
CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: CAS 17924-92-4
CH$LINK: PUBCHEM CID:5281576
CH$LINK: CHEMSPIDER 4444897
CH$LINK: KNAPSACK C00003025
CH$LINK: COMPTOX DTXSID0021460

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.65
AC$CHROMATOGRAPHY: NAPS_RTI 1218
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 185.0589
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-000i-2930000000-5f23d1f8df586bd436be
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  68.9976 C3H1O2+ 7.25
  69.0704 C5H9+ 7.41
  71.0496 C4H7O1+ 6.39
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  85.065 C5H9O1+ 2.37
  91.0544 C7H7+ 1.8
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  115.054 C9H7+ -2.05
  117.0696 C9H9+ -2.46
  119.0853 C9H11+ -2.02
  123.0437 C7H7O2+ -2.89
  125.0956 C8H13O1+ -4.01
  129.0695 C10H9+ -3.01
  131.0851 C10H11+ -3.36
  133.0642 C9H9O1+ -4.49
  141.0693 C11H9+ -4.17
  145.0642 C10H9O1+ -4.12
  147.0435 C9H7O2+ -3.78
  147.0797 C10H11O1+ -5.1
  149.0592 C9H9O2+ -3.41
  157.0641 C11H9O1+ -4.44
  159.0796 C11H11O1+ -5.34
  160.0511 C10H8O2+ -4.89
  161.0589 C10H9O2+ -5.02
  163.0382 C9H7O3+ -4.7
  163.0747 C10H11O2+ -4.05
  165.0175 C8H5O4+ -4.39
  169.0639 C12H9O1+ -5.31
  173.0589 C11H9O2+ -4.67
  175.0382 C10H7O3+ -4.38
  175.0745 C11H11O2+ -4.91
  177.0539 C10H9O3+ -4.06
  177.0901 C11H13O2+ -5.15
  185.0589 C12H9O2+ -4.37
  187.0745 C12H11O2+ -4.6
  189.0537 C11H9O3+ -4.86
  197.059 C13H9O2+ -3.59
  199.0745 C13H11O2+ -4.32
  201.0902 C13H13O2+ -4.04
  203.0693 C12H11O3+ -4.78
  205.0488 C11H9O4+ -3.55
  205.0849 C12H13O3+ -4.98
  211.0745 C14H11O2+ -4.07
  213.0539 C13H9O3+ -3.37
  213.0897 C14H13O2+ -6.16
  214.0611 C13H10O3+ -6.28
  215.0692 C13H11O3+ -4.98
  215.1049 C14H15O2+ -8.2
  217.0846 C13H13O3+ -6.09
  223.0746 C15H11O2+ -3.41
  225.0901 C15H13O2+ -4.05
  226.0614 C14H10O3+ -4.62
  227.0692 C14H11O3+ -4.71
  228.0771 C14H12O3+ -4.37
  229.0848 C14H13O3+ -4.9
  231.0643 C13H11O4+ -3.81
  241.0849 C15H13O3+ -4.24
  241.121 C16H17O2+ -5.46
  243.1006 C15H15O3+ -4.01
  250.0977 C17H14O2+ -4.55
  255.1369 C17H19O2+ -4.19
  265.1212 C18H17O2+ -4.21
  283.1314 C18H19O3+ -5.22
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  55.0185 271807.28125 114
  67.0542 182020.6875 76
  68.9971 98984.078125 40
  69.0699 1981164.375 838
  71.0491 78678.328125 32
  79.0542 150142.84375 62
  81.0699 132927.0 55
  83.0491 97777.1171875 40
  85.0648 290671.875 122
  91.0542 225303.671875 94
  93.0699 123108.1640625 51
  95.0491 78146.9921875 32
  95.0855 136119.359375 56
  97.0648 563430.1875 237
  105.0699 188985.296875 79
  107.0855 114046.8359375 47
  115.0542 128189.0546875 53
  117.0699 194562.5 81
  119.0855 142407.28125 59
  123.0441 246228.546875 103
  125.0961 110869.4375 45
  129.0699 265243.4375 111
  131.0855 316454.03125 133
  133.0648 97277.5546875 40
  141.0699 491052.0 207
  145.0648 95271.796875 39
  147.0441 167991.09375 70
  147.0804 154564.3125 64
  149.0597 163382.515625 68
  157.0648 1072506.625 453
  159.0804 187712.546875 78
  160.0519 162983.703125 68
  161.0597 744410.5625 314
  163.039 144723.671875 60
  163.0754 134602.65625 56
  165.0182 310648.65625 130
  169.0648 283235.6875 119
  173.0597 234703.125 98
  175.039 508607.75 214
  175.0754 842876.0625 356
  177.0546 306042.125 128
  177.091 257526.359375 108
  185.0597 2359925.0 999
  187.0754 2116099.75 895
  189.0546 1139775.25 481
  197.0597 153058.28125 63
  199.0754 253815.4375 106
  201.091 184722.1875 77
  203.0703 1895310.5 802
  205.0495 181325.84375 75
  205.0859 291407.3125 122
  211.0754 102879.46875 42
  213.0546 378189.375 159
  213.091 293031.0625 123
  214.0624 90710.203125 37
  215.0703 267657.5 112
  215.1067 106193.265625 43
  217.0859 100202.40625 41
  223.0754 131791.15625 54
  225.091 176717.703125 73
  226.0624 80507.6796875 33
  227.0703 288499.9375 121
  228.0781 89639.3203125 36
  229.0859 218058.375 91
  231.0652 134109.09375 55
  241.0859 212610.90625 89
  241.1223 87375.0234375 36
  243.1016 99770.1796875 41
  250.0988 113001.0234375 46
  255.138 94680.8203125 39
  265.1223 206529.171875 86
  283.1329 106777.59375 44
//

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