MassBank Record: AC000292

Home Search Record Index

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: 318.14672000000001617081579752266407012939453125
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$LINK: CAS 17924-92-4
CH$LINK: CHEMSPIDER 4444897
CH$LINK: COMPTOX DTXSID0021460
CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: KNAPSACK C00003025
CH$LINK: PUBCHEM CID:5281576

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1218
AC$CHROMATOGRAPHY: RETENTION_TIME 3.65
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-000i-2930000000-5f23d1f8df586bd436be
PK$ANNOTATION: 67.0547 C5H7+ 6.92
  97.0648 C6H9O1+ 0.02
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
//