ACCESSION: MSBNK-HBM4EU-HB004047
RECORD_TITLE: a Zearalenol; 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 1700
CH$NAME: a Zearalenol
CH$NAME: 8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24O5
CH$EXACT_MASS: 320.1624
CH$SMILES: CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O
CH$IUPAC: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3
CH$LINK: CAS
5916-52-9
CH$LINK: PUBCHEM
CID:134602
CH$LINK: INCHIKEY
FPQFYIAXQDXNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
118631
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.888 min
AC$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 321.1706
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7292575.245605
MS$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$SPLASH: splash10-0udr-0097000000-edb0a301de851d5d24c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.117 C10H15+ 1 135.1168 1.18
167.0346 C8H7O4+ 1 167.0339 4.21
177.0546 C10H9O3+ 1 177.0546 -0.02
189.0912 C12H13O2+ 1 189.091 1.22
203.0712 C12H11O3+ 1 203.0703 4.48
203.1059 C13H15O2+ 1 203.1067 -3.6
215.0707 C13H11O3+ 1 215.0703 1.94
217.0866 C13H13O3+ 1 217.0859 2.95
233.0809 C13H13O4+ 1 233.0808 0.46
257.1545 C17H21O2+ 1 257.1536 3.47
259.1693 C17H23O2+ 1 259.1693 0.2
267.1382 C18H19O2+ 1 267.138 0.82
285.1487 C18H21O3+ 1 285.1485 0.6
303.1595 C18H23O4+ 1 303.1591 1.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
135.117 5076.9 28
167.0346 3357.3 18
177.0546 3687.6 20
189.0912 2617.5 14
203.0712 2106.3 11
203.1059 2834.7 15
215.0707 2580.6 14
217.0866 4336.3 24
233.0809 9997.8 55
257.1545 13828.6 77
259.1693 21560.6 120
267.1382 14561 81
285.1487 149254.7 832
303.1595 179146 999
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