ACCESSION: MSBNK-HBM4EU-HB004044
RECORD_TITLE: Zearalenone; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-014i-0029000000-85d8638e61d9cd886e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
97.0649 C6H9O+ 1 97.0648 1.47
125.0964 C8H13O+ 1 125.0961 2.78
151.112 C10H15O+ 1 151.1117 1.87
165.0189 C8H5O4+ 1 165.0182 3.82
185.0603 C12H9O2+ 1 185.0597 3.38
187.0757 C12H11O2+ 1 187.0754 1.92
189.0554 C11H9O3+ 1 189.0546 4.25
203.0702 C12H11O3+ 1 203.0703 -0.4
205.0488 C11H9O4+ 1 205.0495 -3.42
205.0863 C12H13O3+ 1 205.0859 1.97
215.0712 C13H11O3+ 1 215.0703 4.42
217.0862 C13H13O3+ 1 217.0859 1.27
221.0817 C12H13O4+ 1 221.0808 3.81
229.0862 C14H13O3+ 1 229.0859 1.12
231.0657 C13H11O4+ 1 231.0652 2.26
233.0818 C13H13O4+ 1 233.0808 4.25
241.0848 C15H13O3+ 1 241.0859 -4.84
249.0762 C13H13O5+ 1 249.0757 1.74
255.138 C17H19O2+ 1 255.138 0.34
257.1536 C17H21O2+ 1 257.1536 0.15
259.0954 C15H15O4+ 1 259.0965 -4.21
265.1223 C18H17O2+ 1 265.1223 -0.14
283.1335 C18H19O3+ 1 283.1329 2.08
301.1441 C18H21O4+ 1 301.1434 2.18
319.1546 C18H23O5+ 1 319.154 1.94
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
97.0649 8132 5
125.0964 2363.1 1
151.112 3447.9 2
165.0189 4241.7 3
185.0603 2515.6 1
187.0757 29101.5 21
189.0554 5395.8 3
203.0702 11095 8
205.0488 4866 3
205.0863 11763.1 8
215.0712 6529.2 4
217.0862 26865.6 19
221.0817 3368.9 2
229.0862 6469.7 4
231.0657 66169.3 48
233.0818 4010.5 2
241.0848 2826 2
249.0762 72053.4 52
255.138 11488.8 8
257.1536 23612.9 17
259.0954 4896.6 3
265.1223 20924.8 15
283.1335 222220.5 161
301.1441 460120.5 334
319.1546 1374174.6 999
//
