ACCESSION: MSBNK-LCSB-LU021156
RECORD_TITLE: Zearalenone; LC-ESI-QFT; MS2; CE: 90; 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 4892
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4888
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 45431322.78711
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: splash10-053r-4900000000-e4f77b8b747a8d3e1147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.46
63.024 C5H3- 1 63.024 0.13
65.0033 C4HO- 1 65.0033 0.28
65.0397 C5H5- 1 65.0397 0.26
67.019 C4H3O- 1 67.0189 0.25
68.9982 C3HO2- 1 68.9982 -0.22
69.0346 C4H5O- 1 69.0346 -0.24
71.0503 C4H7O- 1 71.0502 0.45
77.0396 C6H5- 1 77.0397 -0.57
79.0553 C6H7- 1 79.0553 0.14
81.0347 C5H5O- 1 81.0346 0.87
83.0503 C5H7O- 1 83.0502 0.94
85.0659 C5H9O- 1 85.0659 0.36
89.0397 C7H5- 1 89.0397 0.11
91.0189 C6H3O- 1 91.0189 -0.11
91.0553 C7H7- 1 91.0553 0.13
93.0346 C6H5O- 1 93.0346 0.01
95.0503 C6H7O- 1 95.0502 0.67
101.0397 C8H5- 1 101.0397 0.5
102.0475 C8H6- 1 102.0475 0.42
103.0554 C8H7- 1 103.0553 0.5
104.0268 C7H4O- 1 104.0268 -0.08
105.0346 C7H5O- 1 105.0346 0.44
105.071 C8H9- 1 105.071 0.36
107.0503 C7H7O- 1 107.0502 0.31
108.0217 C6H4O2- 1 108.0217 0.35
109.0657 C7H9O- 1 109.0659 -2.01
115.0554 C9H7- 1 115.0553 0.4
117.0346 C8H5O- 1 117.0346 0.27
117.071 C9H9- 1 117.071 -0.06
119.0502 C8H7O- 1 119.0502 -0.05
121.0296 C7H5O2- 1 121.0295 0.97
121.066 C8H9O- 1 121.0659 0.58
123.0451 C7H7O2- 1 123.0452 -0.29
129.0349 C9H5O- 1 129.0346 2.47
129.071 C10H9- 1 129.071 0.04
130.0424 C9H6O- 1 130.0424 0.13
131.0503 C9H7O- 1 131.0502 0.15
132.0217 C8H4O2- 1 132.0217 0.13
133.0295 C8H5O2- 1 133.0295 0.27
133.0659 C9H9O- 1 133.0659 0.32
135.0452 C8H7O2- 1 135.0452 0.42
136.0528 C8H8O2- 1 136.053 -1.13
137.061 C8H9O2- 1 137.0608 1.58
141.0345 C10H5O- 1 141.0346 -0.62
143.0503 C10H7O- 1 143.0502 0.17
144.058 C10H8O- 1 144.0581 -0.34
145.0295 C9H5O2- 1 145.0295 0.27
146.0373 C9H6O2- 1 146.0373 -0.03
147.0452 C9H7O2- 1 147.0452 0.2
147.0812 C10H11O- 1 147.0815 -2.04
149.0245 C8H5O3- 1 149.0244 0.39
149.0607 C9H9O2- 1 149.0608 -0.69
151.0767 C9H11O2- 1 151.0765 1.38
157.0658 C11H9O- 1 157.0659 -0.88
158.0371 C10H6O2- 1 158.0373 -1.48
159.0452 C10H7O2- 1 159.0452 0.18
159.0818 C11H11O- 1 159.0815 1.56
160.0167 C9H4O3- 1 160.0166 0.44
161.0244 C9H5O3- 1 161.0244 -0.21
163.0398 C9H7O3- 1 163.0401 -1.77
164.0478 C9H8O3- 1 164.0479 -0.62
171.0818 C12H11O- 1 171.0815 1.55
173.0244 C10H5O3- 1 173.0244 -0.01
173.0609 C11H9O2- 1 173.0608 0.56
174.0322 C10H6O3- 1 174.0322 -0.07
175.0401 C10H7O3- 1 175.0401 0.29
185.0607 C12H9O2- 1 185.0608 -0.43
187.0402 C11H7O3- 1 187.0401 0.47
201.0556 C12H9O3- 1 201.0557 -0.58
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
57.0346 1040622.2 999
63.024 232273.9 222
65.0033 370698.1 355
65.0397 152791.8 146
67.019 32029.9 30
68.9982 21498.8 20
69.0346 46848.8 44
71.0503 7322.8 7
77.0396 19088.6 18
79.0553 30761.7 29
81.0347 42447.2 40
83.0503 27327.3 26
85.0659 15042.5 14
89.0397 162307.3 155
91.0189 22781.2 21
91.0553 149743.7 143
93.0346 68538.9 65
95.0503 84924.2 81
101.0397 37288.9 35
102.0475 259171.5 248
103.0554 208432.9 200
104.0268 22137.1 21
105.0346 67473.2 64
105.071 12658.3 12
107.0503 128374 123
108.0217 10116.5 9
109.0657 6732.5 6
115.0554 102029.5 97
117.0346 117186 112
117.071 12037.7 11
119.0502 225270.4 216
121.0296 14080.7 13
121.066 16537.6 15
123.0451 18883.7 18
129.0349 8309.3 7
129.071 18050.8 17
130.0424 841575.8 807
131.0503 437128.4 419
132.0217 730173.9 700
133.0295 106288.4 102
133.0659 29928.7 28
135.0452 7252.7 6
136.0528 6769.2 6
137.061 21883.2 21
141.0345 7505.9 7
143.0503 143597.8 137
144.058 8032.3 7
145.0295 448773.1 430
146.0373 80018.9 76
147.0452 89769.6 86
147.0812 11498.1 11
149.0245 6369.5 6
149.0607 8501.3 8
151.0767 4748.1 4
157.0658 37212.5 35
158.0371 22296.7 21
159.0452 105136 100
159.0818 6946.8 6
160.0167 224330.2 215
161.0244 31720.7 30
163.0398 5088.8 4
164.0478 6727.4 6
171.0818 5925 5
173.0244 9394.2 9
173.0609 14053.6 13
174.0322 21831.5 20
175.0401 28991.3 27
185.0607 10477.3 10
187.0402 93342 89
201.0556 16361 15
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