ACCESSION: MSBNK-LCSB-LU021152
RECORD_TITLE: Zearalenone; LC-ESI-QFT; MS2; CE: 30; 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 4992
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4988
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 43058958.83984
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: splash10-014i-0539000000-76b2754efd99753c933a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.12
65.0396 C5H5- 1 65.0397 -0.92
69.0345 C4H5O- 1 69.0346 -0.68
81.0346 C5H5O- 1 81.0346 -0.17
83.0502 C5H7O- 1 83.0502 -0.98
93.0344 C6H5O- 1 93.0346 -1.63
95.0502 C6H7O- 1 95.0502 -0.29
103.0552 C8H7- 1 103.0553 -0.83
105.0345 C7H5O- 1 105.0346 -1.23
105.0708 C8H9- 1 105.071 -2.11
107.0501 C7H7O- 1 107.0502 -0.9
111.0815 C7H11O- 1 111.0815 -0.4
113.0608 C6H9O2- 1 113.0608 0.37
119.0502 C8H7O- 1 119.0502 -0.5
123.0451 C7H7O2- 1 123.0452 -0.1
129.0921 C7H13O2- 1 129.0921 -0.05
130.0424 C9H6O- 1 130.0424 -0.46
131.0502 C9H7O- 1 131.0502 -0.31
133.0294 C8H5O2- 1 133.0295 -0.54
133.066 C9H9O- 1 133.0659 1
135.045 C8H7O2- 1 135.0452 -1.05
135.0814 C9H11O- 1 135.0815 -0.88
143.0502 C10H7O- 1 143.0502 -0.36
145.0659 C10H9O- 1 145.0659 0
147.0452 C9H7O2- 1 147.0452 0.2
148.0528 C9H8O2- 1 148.053 -1.23
149.0244 C8H5O3- 1 149.0244 0.08
149.0607 C9H9O2- 1 149.0608 -0.48
151.0402 C8H7O3- 1 151.0401 1.03
155.0713 C8H11O3- 1 155.0714 -0.21
159.045 C10H7O2- 1 159.0452 -0.78
159.0814 C11H11O- 1 159.0815 -0.74
160.0166 C9H4O3- 1 160.0166 -0.04
161.0242 C9H5O3- 1 161.0244 -1.35
161.0608 C10H9O2- 1 161.0608 -0.26
163.0401 C9H7O3- 1 163.0401 0.29
167.035 C8H7O4- 1 167.035 0.13
174.0322 C10H6O3- 1 174.0322 0.01
175.04 C10H7O3- 1 175.0401 -0.41
177.0919 C11H13O2- 1 177.0921 -1.1
181.1233 C11H17O2- 1 181.1234 -0.75
185.0604 C12H9O2- 1 185.0608 -2.16
187.04 C11H7O3- 1 187.0401 -0.35
188.0477 C11H8O3- 1 188.0479 -1.14
193.0509 C10H9O4- 1 193.0506 1.38
193.0869 C11H13O3- 1 193.087 -0.8
200.0843 C13H12O2- 1 200.0843 0.04
201.0921 C13H13O2- 1 201.0921 0.13
201.1284 C14H17O- 1 201.1285 -0.67
203.0713 C12H11O3- 1 203.0714 -0.17
203.1078 C13H15O2- 1 203.1078 0.08
206.0216 C10H6O5- 1 206.0221 -2.42
213.1283 C15H17O- 1 213.1285 -0.78
215.1078 C14H15O2- 1 215.1078 0.29
220.037 C11H8O5- 1 220.0377 -3.09
229.0869 C14H13O3- 1 229.087 -0.63
229.1231 C15H17O2- 1 229.1234 -1.34
231.1026 C14H15O3- 1 231.1027 -0.41
231.1389 C15H19O2- 1 231.1391 -0.65
233.1182 C14H17O3- 1 233.1183 -0.65
245.1185 C15H17O3- 1 245.1183 0.89
246.1264 C15H18O3- 1 246.1261 1.02
247.0971 C14H15O4- 1 247.0976 -2.09
247.1339 C15H19O3- 1 247.134 -0.39
255.1389 C17H19O2- 1 255.1391 -0.41
257.0815 C15H13O4- 1 257.0819 -1.57
257.1173 C16H17O3- 1 257.1183 -3.86
261.1132 C15H17O4- 1 261.1132 -0.1
271.1343 C17H19O3- 1 271.134 1.3
273.1496 C17H21O3- 1 273.1496 0.08
275.0926 C15H15O5- 1 275.0925 0.39
275.1288 C16H19O4- 1 275.1289 -0.31
289.1446 C17H21O4- 1 289.1445 0.13
299.1288 C18H19O4- 1 299.1289 -0.31
317.1392 C18H21O5- 1 317.1394 -0.8
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
57.0345 116821.7 10
65.0396 11862 1
69.0345 17486 1
81.0346 24758.6 2
83.0502 18849.2 1
93.0344 11890.4 1
95.0502 13788.4 1
103.0552 14050.1 1
105.0345 39146.6 3
105.0708 11965.3 1
107.0501 59316.5 5
111.0815 48371.3 4
113.0608 26270.3 2
119.0502 28626.7 2
123.0451 92446 8
129.0921 199970.7 18
130.0424 35056.4 3
131.0502 569562.4 53
133.0294 27705.4 2
133.066 24903.6 2
135.045 36243.7 3
135.0814 22162.9 2
143.0502 38035.2 3
145.0659 15399 1
147.0452 170340.6 15
148.0528 25497 2
149.0244 288482 26
149.0607 837386.1 78
151.0402 10759.8 1
155.0713 44224.1 4
159.045 45037.2 4
159.0814 89592.5 8
160.0166 217180.6 20
161.0242 40161.7 3
161.0608 473487.3 44
163.0401 36031.1 3
167.035 26054.9 2
174.0322 86604.1 8
175.04 2139570.5 199
177.0919 21225.6 1
181.1233 24110.7 2
185.0604 16573.3 1
187.04 661335.4 61
188.0477 23131.8 2
193.0509 37298.3 3
193.0869 108528.5 10
200.0843 17138.2 1
201.0921 11437.4 1
201.1284 21950.7 2
203.0713 244254.5 22
203.1078 34945.4 3
206.0216 14271 1
213.1283 21322.9 1
215.1078 22303.7 2
220.037 14346.7 1
229.0869 11283.9 1
229.1231 25336.6 2
231.1026 37597.2 3
231.1389 78270.4 7
233.1182 19190.6 1
245.1185 12445.8 1
246.1264 23440 2
247.0971 15427.8 1
247.1339 93637.4 8
255.1389 57590.5 5
257.0815 16469.5 1
257.1173 11367.3 1
261.1132 133787.8 12
271.1343 40181.7 3
273.1496 2317871.2 216
275.0926 44042.1 4
275.1288 12861.8 1
289.1446 255110.5 23
299.1288 738913.9 68
317.1392 10714909 999
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