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MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU021153

Zearalenone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

Mass Spectrum
50.00100.0150.0200.0250.0300.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU021153
RECORD_TITLE: Zearalenone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 211
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4903
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4902
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Zearalenone
CH$NAME: (4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.1467
CH$SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1
CH$IUPAC: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
CH$LINK: CAS 17924-92-4
CH$LINK: CHEBI 10106
CH$LINK: KEGG C09981
CH$LINK: LIPIDMAPS LMPK04000016
CH$LINK: PUBCHEM CID:5281576
CH$LINK: INCHIKEY MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: CHEMSPIDER 4444897

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.846 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 317.1395
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46434198.19922
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-003r-0900000000-abecd75da3a21607c610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.06
  59.0138 C2H3O2- 1 59.0139 -0.83
  63.024 C5H3- 1 63.024 -1.08
  65.0033 C4HO- 1 65.0033 -0.08
  65.0396 C5H5- 1 65.0397 -1.39
  67.019 C4H3O- 1 67.0189 0.71
  68.9982 C3HO2- 1 68.9982 -0.44
  69.0346 C4H5O- 1 69.0346 -0.46
  71.0502 C4H7O- 1 71.0502 -0.52
  79.0553 C6H7- 1 79.0553 -0.05
  81.0346 C5H5O- 1 81.0346 -0.26
  83.0502 C5H7O- 1 83.0502 0.12
  85.0659 C5H9O- 1 85.0659 0.1
  89.0396 C7H5- 1 89.0397 -0.41
  91.0189 C6H3O- 1 91.0189 -0.44
  91.0552 C7H7- 1 91.0553 -0.88
  93.0345 C6H5O- 1 93.0346 -1.3
  95.0503 C6H7O- 1 95.0502 0.59
  97.0661 C6H9O- 1 97.0659 1.9
  102.0474 C8H6- 1 102.0475 -0.63
  103.0553 C8H7- 1 103.0553 0.13
  105.0345 C7H5O- 1 105.0346 -0.5
  105.0709 C8H9- 1 105.071 -0.44
  106.0422 C7H6O- 1 106.0424 -2.08
  107.0139 C6H3O2- 1 107.0139 0.54
  107.0502 C7H7O- 1 107.0502 -0.11
  108.0217 C6H4O2- 1 108.0217 0.56
  109.0293 C6H5O2- 1 109.0295 -1.93
  109.0659 C7H9O- 1 109.0659 0.3
  111.0815 C7H11O- 1 111.0815 -0.53
  113.0608 C6H9O2- 1 113.0608 0.23
  115.0552 C9H7- 1 115.0553 -1.06
  117.0346 C8H5O- 1 117.0346 -0.19
  117.071 C9H9- 1 117.071 0.26
  119.0502 C8H7O- 1 119.0502 -0.56
  121.0295 C7H5O2- 1 121.0295 -0.42
  121.0658 C8H9O- 1 121.0659 -0.99
  122.0373 C7H6O2- 1 122.0373 -0.32
  123.0451 C7H7O2- 1 123.0452 -0.29
  123.0813 C8H11O- 1 123.0815 -1.54
  127.0762 C7H11O2- 1 127.0765 -1.61
  129.0921 C7H13O2- 1 129.0921 0.19
  130.0424 C9H6O- 1 130.0424 -0.22
  131.0502 C9H7O- 1 131.0502 -0.43
  132.0216 C8H4O2- 1 132.0217 -0.22
  133.0294 C8H5O2- 1 133.0295 -0.54
  133.0658 C9H9O- 1 133.0659 -0.6
  134.0375 C8H6O2- 1 134.0373 1.43
  135.0451 C8H7O2- 1 135.0452 -0.14
  135.0814 C9H11O- 1 135.0815 -0.66
  137.0607 C8H9O2- 1 137.0608 -0.54
  141.0712 C11H9- 1 141.071 1.37
  143.0502 C10H7O- 1 143.0502 -0.47
  144.0581 C10H8O- 1 144.0581 0.19
  145.0296 C9H5O2- 1 145.0295 1.01
  145.0659 C10H9O- 1 145.0659 -0.21
  146.0373 C9H6O2- 1 146.0373 -0.03
  147.0451 C9H7O2- 1 147.0452 -0.22
  148.053 C9H8O2- 1 148.053 0.22
  149.0244 C8H5O3- 1 149.0244 -0.02
  149.0607 C9H9O2- 1 149.0608 -0.69
  151.0401 C8H7O3- 1 151.0401 0.02
  151.0765 C9H11O2- 1 151.0765 0.06
  155.0714 C8H11O3- 1 155.0714 -0.01
  155.1075 C9H15O2- 1 155.1078 -1.54
  157.0659 C11H9O- 1 157.0659 0
  158.0375 C10H6O2- 1 158.0373 1.32
  158.0732 C11H10O- 1 158.0737 -3.17
  159.0451 C10H7O2- 1 159.0452 -0.11
  159.0815 C11H11O- 1 159.0815 -0.35
  160.0165 C9H4O3- 1 160.0166 -0.51
  161.0244 C9H5O3- 1 161.0244 0.17
  161.0607 C10H9O2- 1 161.0608 -0.36
  162.0322 C9H6O3- 1 162.0322 -0.29
  163.0398 C9H7O3- 1 163.0401 -1.49
  164.0478 C9H8O3- 1 164.0479 -0.72
  167.035 C8H7O4- 1 167.035 -0.14
  171.0815 C12H11O- 1 171.0815 -0.23
  172.0526 C11H8O2- 1 172.053 -2.02
  173.0242 C10H5O3- 1 173.0244 -1.24
  173.0607 C11H9O2- 1 173.0608 -0.85
  173.0972 C12H13O- 1 173.0972 -0.1
  174.0322 C10H6O3- 1 174.0322 -0.43
  175.04 C10H7O3- 1 175.0401 -0.58
  177.0556 C10H9O3- 1 177.0557 -0.88
  177.0919 C11H13O2- 1 177.0921 -1.27
  181.1233 C11H17O2- 1 181.1234 -0.58
  185.0604 C12H9O2- 1 185.0608 -2.41
  185.0975 C13H13O- 1 185.0972 1.42
  186.0683 C12H10O2- 1 186.0686 -1.64
  187.04 C11H7O3- 1 187.0401 -0.27
  188.0478 C11H8O3- 1 188.0479 -0.65
  189.0557 C11H9O3- 1 189.0557 -0.15
  189.0919 C12H13O2- 1 189.0921 -0.84
  189.1284 C13H17O- 1 189.1285 -0.24
  191.0352 C10H7O4- 1 191.035 1.05
  193.0506 C10H9O4- 1 193.0506 -0.36
  193.0869 C11H13O3- 1 193.087 -0.56
  199.0762 C13H11O2- 1 199.0765 -1.43
  200.0843 C13H12O2- 1 200.0843 0.12
  201.0558 C12H9O3- 1 201.0557 0.25
  201.092 C13H13O2- 1 201.0921 -0.63
  201.1285 C14H17O- 1 201.1285 -0.06
  202.0633 C12H10O3- 1 202.0635 -1.4
  203.0713 C12H11O3- 1 203.0714 -0.32
  203.1075 C13H15O2- 1 203.1078 -1.34
  206.0221 C10H6O5- 1 206.0221 0.03
  213.0916 C14H13O2- 1 213.0921 -2.46
  213.1283 C15H17O- 1 213.1285 -0.71
  215.1076 C14H15O2- 1 215.1078 -0.92
  216.079 C13H12O3- 1 216.0792 -0.94
  217.1242 C14H17O2- 1 217.1234 3.47
  219.1028 C13H15O3- 1 219.1027 0.57
  220.0377 C11H8O5- 1 220.0377 -0.17
  226.0635 C14H10O3- 1 226.0635 -0.33
  229.0873 C14H13O3- 1 229.087 1.1
  229.1231 C15H17O2- 1 229.1234 -1.47
  230.0578 C13H10O4- 1 230.0585 -2.84
  231.1026 C14H15O3- 1 231.1027 -0.41
  231.1388 C15H19O2- 1 231.1391 -1.04
  233.1183 C14H17O3- 1 233.1183 -0.13
  243.0664 C14H11O4- 1 243.0663 0.61
  245.1184 C15H17O3- 1 245.1183 0.33
  246.1259 C15H18O3- 1 246.1261 -1.02
  247.0982 C14H15O4- 1 247.0976 2.54
  247.134 C15H19O3- 1 247.134 -0.02
  255.103 C16H15O3- 1 255.1027 1.48
  255.1385 C17H19O2- 1 255.1391 -2.21
  257.082 C15H13O4- 1 257.0819 0.33
  257.1178 C16H17O3- 1 257.1183 -1.84
  261.1133 C15H17O4- 1 261.1132 0.25
  271.134 C17H19O3- 1 271.134 0.29
  273.1496 C17H21O3- 1 273.1496 0.08
  275.0928 C15H15O5- 1 275.0925 0.94
  275.1289 C16H19O4- 1 275.1289 0.02
  289.1444 C17H21O4- 1 289.1445 -0.29
  299.1288 C18H19O4- 1 299.1289 -0.41
  317.1392 C18H21O5- 1 317.1394 -0.71
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  57.0345 742548.6 177
  59.0138 10543.3 2
  63.024 23106.5 5
  65.0033 18546.6 4
  65.0396 47175.7 11
  67.019 6136 1
  68.9982 28841.5 6
  69.0346 64863.7 15
  71.0502 7839.9 1
  79.0553 29560.2 7
  81.0346 94794.4 22
  83.0502 43863.5 10
  85.0659 66046.6 15
  89.0396 19617.4 4
  91.0189 10387.6 2
  91.0552 22086.1 5
  93.0345 49676.4 11
  95.0503 61007.8 14
  97.0661 9070.5 2
  102.0474 31484.2 7
  103.0553 214061.7 51
  105.0345 158312.8 37
  105.0709 56038.3 13
  106.0422 5709.7 1
  107.0139 28590.9 6
  107.0502 379401.8 90
  108.0217 9970.2 2
  109.0293 19684.4 4
  109.0659 35033.1 8
  111.0815 125842.3 30
  113.0608 53318 12
  115.0552 33160.4 7
  117.0346 46106.6 11
  117.071 48294.3 11
  119.0502 231190.6 55
  121.0295 30251.6 7
  121.0658 38462.1 9
  122.0373 15372.3 3
  123.0451 114903 27
  123.0813 13094.7 3
  127.0762 13875.9 3
  129.0921 694777.4 166
  130.0424 691136.3 165
  131.0502 4179387.2 999
  132.0216 175332.6 41
  133.0294 224681.3 53
  133.0658 115025.2 27
  134.0375 5391.5 1
  135.0451 47656.4 11
  135.0814 50005.8 11
  137.0607 19265 4
  141.0712 7193.2 1
  143.0502 390320.9 93
  144.0581 21384.7 5
  145.0296 43713.2 10
  145.0659 44501.6 10
  146.0373 62966.9 15
  147.0451 1036348 247
  148.053 75195.1 17
  149.0244 316389.7 75
  149.0607 863833.9 206
  151.0401 13829.1 3
  151.0765 21432.3 5
  155.0714 34342.6 8
  155.1075 33293 7
  157.0659 52463.9 12
  158.0375 9655.5 2
  158.0732 11609.3 2
  159.0451 210775.6 50
  159.0815 352948 84
  160.0165 1382372.8 330
  161.0244 122561.9 29
  161.0607 560605 134
  162.0322 21973.8 5
  163.0398 51576.7 12
  164.0478 9538 2
  167.035 15733.4 3
  171.0815 9138.9 2
  172.0526 5829.6 1
  173.0242 15480.9 3
  173.0607 27140.4 6
  173.0972 14677.7 3
  174.0322 322218.6 77
  175.04 3494096 835
  177.0556 15939.6 3
  177.0919 34041.8 8
  181.1233 39048.7 9
  185.0604 67323.3 16
  185.0975 11644.7 2
  186.0683 10251.6 2
  187.04 1333092.2 318
  188.0478 109823.1 26
  189.0557 14198.5 3
  189.0919 20106.3 4
  189.1284 12551.6 3
  191.0352 13812.4 3
  193.0506 58754.3 14
  193.0869 135292.6 32
  199.0762 24903.3 5
  200.0843 22470.4 5
  201.0558 28413.9 6
  201.092 26596.5 6
  201.1285 24102.5 5
  202.0633 22534.1 5
  203.0713 230821 55
  203.1075 41547 9
  206.0221 21844.3 5
  213.0916 12417.4 2
  213.1283 18261.2 4
  215.1076 25078.7 5
  216.079 12637.7 3
  217.1242 8979.7 2
  219.1028 9987.4 2
  220.0377 41286 9
  226.0635 10678.4 2
  229.0873 9529.5 2
  229.1231 23066.6 5
  230.0578 7502.6 1
  231.1026 55374.7 13
  231.1388 45169 10
  233.1183 17495.8 4
  243.0664 8725.1 2
  245.1184 19980.7 4
  246.1259 39884.9 9
  247.0982 13751.3 3
  247.134 86545.9 20
  255.103 11012.8 2
  255.1385 31185.5 7
  257.082 17256.1 4
  257.1178 21701.1 5
  261.1133 83652.6 19
  271.134 42056.9 10
  273.1496 523552.6 125
  275.0928 14894.6 3
  275.1289 9448.9 2
  289.1444 154325.5 36
  299.1288 222432.1 53
  317.1392 1144425.2 273
//

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