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
//