ACCESSION: MSBNK-HBM4EU-HB004045
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1600
CH$NAME: Zearalenone
CH$NAME: 15,17-Dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
CH$NAME: 16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.1467
CH$SMILES: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
CH$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
CH$LINK: CAS
17924-92-4
CH$LINK: PUBCHEM
CID:165628
CH$LINK: INCHIKEY
MBMQEIFVQACCCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
145156
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.215 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 319.1552
MS$FOCUSED_ION: PRECURSOR_M/Z 319.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9215349.875732
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-0f80-0590000000-7304af511d09baa9b85f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.35
69.0699 C5H9+ 1 69.0699 -0.1
97.0649 C6H9O+ 1 97.0648 1.39
107.0855 C8H11+ 1 107.0855 -0.31
119.086 C9H11+ 1 119.0855 4.03
123.0442 C7H7O2+ 1 123.0441 1.01
125.0964 C8H13O+ 1 125.0961 2.17
133.1017 C10H13+ 1 133.1012 4.04
149.0603 C9H9O2+ 1 149.0597 3.95
151.112 C10H15O+ 1 151.1117 1.97
157.0648 C11H9O+ 1 157.0648 0.15
161.0604 C10H9O2+ 1 161.0597 4.23
163.0386 C9H7O3+ 1 163.039 -2.43
163.0755 C10H11O2+ 1 163.0754 0.79
165.0182 C8H5O4+ 1 165.0182 -0.15
169.0651 C12H9O+ 1 169.0648 1.64
173.0599 C11H9O2+ 1 173.0597 1.22
175.0393 C10H7O3+ 1 175.039 1.83
175.0755 C11H11O2+ 1 175.0754 0.65
177.0547 C10H9O3+ 1 177.0546 0.24
177.0911 C11H13O2+ 1 177.091 0.45
185.06 C12H9O2+ 1 185.0597 1.65
187.0756 C12H11O2+ 1 187.0754 1.27
189.0549 C11H9O3+ 1 189.0546 1.26
193.0489 C10H9O4+ 1 193.0495 -3.08
199.0755 C13H11O2+ 1 199.0754 0.96
201.0916 C13H13O2+ 1 201.091 2.98
203.0705 C12H11O3+ 1 203.0703 1.33
205.0492 C11H9O4+ 1 205.0495 -1.41
205.0861 C12H13O3+ 1 205.0859 0.92
213.0547 C13H9O3+ 1 213.0546 0.26
213.0912 C14H13O2+ 1 213.091 1
215.0706 C13H11O3+ 1 215.0703 1.66
215.1075 C14H15O2+ 1 215.1067 4.1
217.0862 C13H13O3+ 1 217.0859 1.41
221.0814 C12H13O4+ 1 221.0808 2.64
225.0919 C15H13O2+ 1 225.091 3.98
227.0707 C14H11O3+ 1 227.0703 2.02
228.079 C14H12O3+ 1 228.0781 3.88
229.0861 C14H13O3+ 1 229.0859 0.79
231.0655 C13H11O4+ 1 231.0652 1.4
233.0815 C13H13O4+ 1 233.0808 2.88
237.0902 C16H13O2+ 1 237.091 -3.43
240.0788 C15H12O3+ 1 240.0781 2.94
241.0862 C15H13O3+ 1 241.0859 1.04
241.1218 C16H17O2+ 1 241.1223 -2.16
243.1017 C15H15O3+ 1 243.1016 0.68
249.076 C13H13O5+ 1 249.0757 1.13
255.1028 C16H15O3+ 1 255.1016 4.74
255.1381 C17H19O2+ 1 255.138 0.64
257.1538 C17H21O2+ 1 257.1536 0.74
259.0973 C15H15O4+ 1 259.0965 3.32
265.1225 C18H17O2+ 1 265.1223 0.78
283.1333 C18H19O3+ 1 283.1329 1.43
301.1439 C18H21O4+ 1 301.1434 1.57
319.1548 C18H23O5+ 1 319.154 2.51
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
55.0178 10719 33
69.0699 20913.4 65
97.0649 31988.4 100
107.0855 3393.4 10
119.086 5552 17
123.0442 3766 11
125.0964 19012.8 59
133.1017 3280.8 10
149.0603 6683.7 20
151.112 5829.1 18
157.0648 14906.5 46
161.0604 13996.3 43
163.0386 5387 16
163.0755 7509.9 23
165.0182 10758 33
169.0651 4440.9 13
173.0599 5086.7 15
175.0393 8964.3 28
175.0755 14090.4 44
177.0547 20842.9 65
177.0911 11172.3 35
185.06 141526.1 444
187.0756 318230.2 999
189.0549 85823.5 269
193.0489 3736.4 11
199.0755 13083.2 41
201.0916 11069.3 34
203.0705 189263.3 594
205.0492 19617.3 61
205.0861 94887.1 297
213.0547 36858.8 115
213.0912 13743.6 43
215.0706 49109.9 154
215.1075 6158.5 19
217.0862 23567.4 73
221.0814 37235.6 116
225.0919 4627.8 14
227.0707 25874.3 81
228.079 3473 10
229.0861 51080.9 160
231.0655 183137 574
233.0815 5066.1 15
237.0902 3418.7 10
240.0788 2167.6 6
241.0862 45942.3 144
241.1218 7332.8 23
243.1017 8556.9 26
249.076 27385.6 85
255.1028 7706 24
255.1381 47335.4 148
257.1538 8414.5 26
259.0973 11183.7 35
265.1225 55552.2 174
283.1333 242708.8 761
301.1439 92820.9 291
319.1548 12930.4 40
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