ACCESSION: MSBNK-HBM4EU-HB003533
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 30%; 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 16
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 21.136 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$FOCUSED_ION: BASE_PEAK 319.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 319.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8085958.734131
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: splash10-000i-0950000000-6325749627386a973596
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.13
69.0697 C5H9+ 1 69.0699 -2.36
97.0646 C6H9O+ 1 97.0648 -1.99
125.096 C8H13O+ 1 125.0961 -0.92
137.0963 C9H13O+ 1 137.0961 1.52
149.0594 C9H9O2+ 1 149.0597 -2.38
157.065 C11H9O+ 1 157.0648 1.27
161.0599 C10H9O2+ 1 161.0597 0.9
163.0753 C10H11O2+ 1 163.0754 -0.36
165.0553 C9H9O3+ 1 165.0546 4.24
175.0754 C11H11O2+ 1 175.0754 0.49
177.0547 C10H9O3+ 1 177.0546 0.43
177.091 C11H13O2+ 1 177.091 -0.13
185.0599 C12H9O2+ 1 185.0597 0.89
187.0754 C12H11O2+ 1 187.0754 0.42
189.0547 C11H9O3+ 1 189.0546 0.65
199.0753 C13H11O2+ 1 199.0754 -0.08
201.091 C13H13O2+ 1 201.091 0.08
203.0704 C12H11O3+ 1 203.0703 0.55
205.0491 C11H9O4+ 1 205.0495 -2.1
205.0858 C12H13O3+ 1 205.0859 -0.65
213.0551 C13H9O3+ 1 213.0546 2.03
213.0915 C14H13O2+ 1 213.091 2.35
215.0702 C13H11O3+ 1 215.0703 -0.31
221.0804 C12H13O4+ 1 221.0808 -2.1
227.071 C14H11O3+ 1 227.0703 3.3
229.0862 C14H13O3+ 1 229.0859 1.34
231.0658 C13H11O4+ 1 231.0652 2.56
239.1064 C16H15O2+ 1 239.1067 -1.21
241.0856 C15H13O3+ 1 241.0859 -1.46
241.1234 C16H17O2+ 1 241.1223 4.65
265.1229 C18H17O2+ 1 265.1223 2.17
301.143 C18H21O4+ 1 301.1434 -1.47
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0179 2349.5 12
69.0697 12803 68
97.0646 9601.9 51
125.096 4746.5 25
137.0963 2098.4 11
149.0594 6181.6 33
157.065 58204.5 313
161.0599 43324.4 233
163.0753 8634.7 46
165.0553 4398.4 23
175.0754 61556.5 331
177.0547 16902.5 90
177.091 18969.9 102
185.0599 180600.3 972
187.0754 161193 867
189.0547 85709.2 461
199.0753 14038.7 75
201.091 10194 54
203.0704 185585.2 999
205.0491 12034.3 64
205.0858 35244.4 189
213.0551 24351.6 131
213.0915 13150.5 70
215.0702 14353.3 77
221.0804 5835.2 31
227.071 12809 68
229.0862 15103.1 81
231.0658 17698.6 95
239.1064 2226.9 11
241.0856 13838.4 74
241.1234 3025.2 16
265.1229 7002.2 37
301.143 3301.5 17
//
