ACCESSION: MSBNK-LCSB-LU021154
RECORD_TITLE: Zearalenone; LC-ESI-QFT; MS2; CE: 60; 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 4915
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4913
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 45165915.88672
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: splash10-001i-1900000000-e2b6d3d6366d6f9e3e65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.59
63.024 C5H3- 1 63.024 -0.23
65.0033 C4HO- 1 65.0033 -0.08
65.0397 C5H5- 1 65.0397 0.14
67.0189 C4H3O- 1 67.0189 -0.2
68.9982 C3HO2- 1 68.9982 0.22
69.0346 C4H5O- 1 69.0346 0.2
71.0501 C4H7O- 1 71.0502 -1.38
79.0553 C6H7- 1 79.0553 0.14
81.0346 C5H5O- 1 81.0346 0.21
83.0502 C5H7O- 1 83.0502 0.03
85.0659 C5H9O- 1 85.0659 0.45
89.0397 C7H5- 1 89.0397 0.02
91.0189 C6H3O- 1 91.0189 -0.03
91.0553 C7H7- 1 91.0553 -0.12
93.0346 C6H5O- 1 93.0346 0.09
95.0502 C6H7O- 1 95.0502 0.03
97.0661 C6H9O- 1 97.0659 1.82
101.0397 C8H5- 1 101.0397 -0.18
102.0475 C8H6- 1 102.0475 0.12
103.0554 C8H7- 1 103.0553 0.28
105.0346 C7H5O- 1 105.0346 -0.14
105.071 C8H9- 1 105.071 0.43
106.0422 C7H6O- 1 106.0424 -1.93
107.0138 C6H3O2- 1 107.0139 -0.32
107.0503 C7H7O- 1 107.0502 0.17
109.0293 C6H5O2- 1 109.0295 -2.14
109.0658 C7H9O- 1 109.0659 -0.75
111.0815 C7H11O- 1 111.0815 -0.19
113.0608 C6H9O2- 1 113.0608 -0.38
115.0553 C9H7- 1 115.0553 -0.07
117.0346 C8H5O- 1 117.0346 0.27
117.0709 C9H9- 1 117.071 -0.84
119.0502 C8H7O- 1 119.0502 -0.18
121.0296 C7H5O2- 1 121.0295 0.9
121.0658 C8H9O- 1 121.0659 -0.49
122.0376 C7H6O2- 1 122.0373 2.55
123.0452 C7H7O2- 1 123.0452 0.21
123.0815 C8H11O- 1 123.0815 -0.3
127.0767 C7H11O2- 1 127.0765 1.58
129.0709 C10H9- 1 129.071 -0.55
129.0922 C7H13O2- 1 129.0921 0.54
130.0424 C9H6O- 1 130.0424 0.01
131.0502 C9H7O- 1 131.0502 -0.2
132.0216 C8H4O2- 1 132.0217 -0.22
133.0295 C8H5O2- 1 133.0295 0.04
133.0658 C9H9O- 1 133.0659 -0.6
134.0373 C8H6O2- 1 134.0373 -0.4
135.0452 C8H7O2- 1 135.0452 0.42
135.0815 C9H11O- 1 135.0815 -0.54
137.0607 C8H9O2- 1 137.0608 -0.43
141.0711 C11H9- 1 141.071 0.83
143.0502 C10H7O- 1 143.0502 -0.25
144.0581 C10H8O- 1 144.0581 0.3
145.0295 C9H5O2- 1 145.0295 -0.36
145.0658 C10H9O- 1 145.0659 -0.42
146.0373 C9H6O2- 1 146.0373 0.08
147.0452 C9H7O2- 1 147.0452 0.09
147.0812 C10H11O- 1 147.0815 -2.14
148.053 C9H8O2- 1 148.053 0.42
149.0243 C8H5O3- 1 149.0244 -1.04
149.0607 C9H9O2- 1 149.0608 -0.38
151.0763 C9H11O2- 1 151.0765 -0.85
155.1079 C9H15O2- 1 155.1078 0.72
157.0659 C11H9O- 1 157.0659 0
158.0373 C10H6O2- 1 158.0373 0.07
158.0738 C11H10O- 1 158.0737 0.69
159.0451 C10H7O2- 1 159.0452 -0.11
159.0815 C11H11O- 1 159.0815 0.03
160.0166 C9H4O3- 1 160.0166 -0.13
161.0245 C9H5O3- 1 161.0244 0.26
161.0608 C10H9O2- 1 161.0608 0.02
162.0323 C9H6O3- 1 162.0322 0.28
163.0402 C9H7O3- 1 163.0401 0.95
164.0476 C9H8O3- 1 164.0479 -1.83
171.0818 C12H11O- 1 171.0815 1.37
172.0527 C11H8O2- 1 172.053 -1.76
173.0243 C10H5O3- 1 173.0244 -0.8
173.0609 C11H9O2- 1 173.0608 0.3
173.0972 C12H13O- 1 173.0972 0.25
174.0322 C10H6O3- 1 174.0322 -0.34
175.04 C10H7O3- 1 175.0401 -0.32
175.0767 C11H11O2- 1 175.0765 1.29
177.0558 C10H9O3- 1 177.0557 0.58
177.0923 C11H13O2- 1 177.0921 0.97
185.0608 C12H9O2- 1 185.0608 -0.27
185.097 C13H13O- 1 185.0972 -0.81
186.0682 C12H10O2- 1 186.0686 -2.22
187.04 C11H7O3- 1 187.0401 -0.1
188.0479 C11H8O3- 1 188.0479 0.08
189.0556 C11H9O3- 1 189.0557 -0.8
189.0912 C12H13O2- 1 189.0921 -4.71
191.0347 C10H7O4- 1 191.035 -1.43
193.0868 C11H13O3- 1 193.087 -0.95
199.0763 C13H11O2- 1 199.0765 -0.66
200.0845 C13H12O2- 1 200.0843 0.88
201.0561 C12H9O3- 1 201.0557 2
201.0918 C13H13O2- 1 201.0921 -1.69
201.1283 C14H17O- 1 201.1285 -1.05
202.0638 C12H10O3- 1 202.0635 1.09
203.0717 C12H11O3- 1 203.0714 1.4
206.0218 C10H6O5- 1 206.0221 -1.38
213.0926 C14H13O2- 1 213.0921 2.49
220.0376 C11H8O5- 1 220.0377 -0.45
229.0868 C14H13O3- 1 229.087 -0.83
229.1235 C15H17O2- 1 229.1234 0.53
231.1028 C14H15O3- 1 231.1027 0.71
243.0645 C14H11O4- 1 243.0663 -7.49
245.1186 C15H17O3- 1 245.1183 1.08
247.1341 C15H19O3- 1 247.134 0.47
261.1141 C15H17O4- 1 261.1132 3.29
273.1508 C17H21O3- 1 273.1496 4.22
289.1444 C17H21O4- 1 289.1445 -0.61
299.1285 C18H19O4- 1 299.1289 -1.13
317.1393 C18H21O5- 1 317.1394 -0.32
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
57.0346 1416867.1 332
63.024 107794.1 25
65.0033 98390.6 23
65.0397 84546.1 19
67.0189 15746 3
68.9982 44914.9 10
69.0346 86282.9 20
71.0501 10990.9 2
79.0553 41399.7 9
81.0346 118687.4 27
83.0502 60106.9 14
85.0659 66498.7 15
89.0397 133442.7 31
91.0189 33392.1 7
91.0553 87109 20
93.0346 90158.9 21
95.0502 67269.3 15
97.0661 7637.6 1
101.0397 13078.1 3
102.0475 227915.3 53
103.0554 555557.7 130
105.0346 171966.9 40
105.071 51902.6 12
106.0422 15009.9 3
107.0138 24670.6 5
107.0503 448654.7 105
109.0293 14582.1 3
109.0658 21473.4 5
111.0815 83404.1 19
113.0608 24422.3 5
115.0553 121415.5 28
117.0346 95396.4 22
117.0709 51368.7 12
119.0502 495241.8 116
121.0296 32136.3 7
121.0658 56732.5 13
122.0376 19495 4
123.0452 58587.9 13
123.0815 11435.8 2
127.0767 11047.6 2
129.0709 15748.1 3
129.0922 305834.7 71
130.0424 2008953.5 471
131.0502 4259640 999
132.0216 761017.6 178
133.0295 378507.3 88
133.0658 124057.3 29
134.0373 12300.9 2
135.0452 25609.2 6
135.0815 36707.4 8
137.0607 59236.7 13
141.0711 10441 2
143.0502 553094.4 129
144.0581 26369.2 6
145.0295 143228.5 33
145.0658 28590.5 6
146.0373 193332.2 45
147.0452 1047533.8 245
147.0812 56563 13
148.053 34331.5 8
149.0243 73898.1 17
149.0607 220020.8 51
151.0763 27625.5 6
155.1079 14487.6 3
157.0659 76050.1 17
158.0373 18459.3 4
158.0738 8261.8 1
159.0451 258839 60
159.0815 230049 53
160.0166 1706501.5 400
161.0245 85753.3 20
161.0608 149423.3 35
162.0323 14129.2 3
163.0402 16128.2 3
164.0476 14096 3
171.0818 13053 3
172.0527 11768.2 2
173.0243 20741.2 4
173.0609 26059.2 6
173.0972 14800.8 3
174.0322 259806.5 60
175.04 1043189.3 244
175.0767 77725.1 18
177.0558 12127.2 2
177.0923 10650 2
185.0608 38713.4 9
185.097 11253.6 2
186.0682 7377.4 1
187.04 619342.8 145
188.0479 65321.7 15
189.0556 8042.8 1
189.0912 9829 2
191.0347 10694.7 2
193.0868 59110.2 13
199.0763 17092.6 4
200.0845 7378.2 1
201.0561 38218.3 8
201.0918 16278.6 3
201.1283 7901.1 1
202.0638 28456.1 6
203.0717 38474.9 9
206.0218 7653.1 1
213.0926 11070.7 2
220.0376 23889.2 5
229.0868 7305.2 1
229.1235 6875.2 1
231.1028 9104.9 2
243.0645 8480.1 1
245.1186 7153.3 1
247.1341 7917.1 1
261.1141 18744.3 4
273.1508 14128.2 3
289.1444 11337.2 2
299.1285 9891.5 2
317.1393 24601 5
//
