ACCESSION: MSBNK-HBM4EU-HB004048
RECORD_TITLE: a Zearalenol; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 20.888 min
AC$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$SPLASH: splash10-00n0-0490000000-dd759bde8e4c6c85183a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0698 C6H9+ 1 81.0699 -0.43
95.0857 C7H11+ 1 95.0855 1.91
109.1014 C8H13+ 1 109.1012 2.41
121.1013 C9H13+ 1 121.1012 0.66
123.1171 C9H15+ 1 123.1168 2.05
135.1174 C10H15+ 1 135.1168 4
149.0595 C9H9O2+ 1 149.0597 -1.28
161.0601 C10H9O2+ 1 161.0597 2.24
165.018 C8H5O4+ 1 165.0182 -1.54
167.0343 C8H7O4+ 1 167.0339 2.57
175.039 C10H7O3+ 1 175.039 0.26
175.0755 C11H11O2+ 1 175.0754 1.09
177.0549 C10H9O3+ 1 177.0546 1.7
187.0747 C12H11O2+ 1 187.0754 -3.38
189.0551 C11H9O3+ 1 189.0546 2.8
193.0494 C10H9O4+ 1 193.0495 -0.71
201.0917 C13H13O2+ 1 201.091 3.52
203.0707 C12H11O3+ 1 203.0703 2.15
203.107 C13H15O2+ 1 203.1067 1.89
211.076 C14H11O2+ 1 211.0754 3.27
215.0706 C13H11O3+ 1 215.0703 1.37
215.1072 C14H15O2+ 1 215.1067 2.61
217.0863 C13H13O3+ 1 217.0859 1.62
229.0861 C14H13O3+ 1 229.0859 0.92
233.0811 C13H13O4+ 1 233.0808 0.98
243.1016 C15H15O3+ 1 243.1016 0.05
257.1533 C17H21O2+ 1 257.1536 -1.04
259.1705 C17H23O2+ 1 259.1693 4.91
267.138 C18H19O2+ 1 267.138 0.25
285.1489 C18H21O3+ 1 285.1485 1.46
303.1604 C18H23O4+ 1 303.1591 4.41
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
81.0698 5320.9 83
95.0857 3552.1 56
109.1014 7567.9 119
121.1013 8108.4 127
123.1171 5587 88
135.1174 10850.6 171
149.0595 4578 72
161.0601 7792.1 122
165.018 6627 104
167.0343 5608.7 88
175.039 12293 193
175.0755 5304.3 83
177.0549 15393.1 242
187.0747 3677.1 58
189.0551 12277.4 193
193.0494 11493.1 181
201.0917 9638.6 152
203.0707 10207.2 161
203.107 2761.3 43
211.076 3662.4 57
215.0706 17638.7 278
215.1072 4004.8 63
217.0863 15172.5 239
229.0861 19671.6 310
233.0811 6476.5 102
243.1016 8202 129
257.1533 23657.9 373
259.1705 4500.6 71
267.138 34397.3 542
285.1489 63302.6 999
303.1604 10850.8 171
//
