ACCESSION: MSBNK-HBM4EU-HB004049
RECORD_TITLE: a Zearalenol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00or-0970000000-4ead7a7d80b6719f3175
PK$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 2.48
121.1013 C9H13+ 1 121.1012 1.22
123.1168 C9H15+ 1 123.1168 -0.06
135.117 C10H15+ 1 135.1168 1.4
149.06 C9H9O2+ 1 149.0597 1.8
161.0597 C10H9O2+ 1 161.0597 -0.32
165.0185 C8H5O4+ 1 165.0182 1.42
167.0337 C8H7O4+ 1 167.0339 -1.36
175.0391 C10H7O3+ 1 175.039 0.53
175.0759 C11H11O2+ 1 175.0754 2.92
177.0548 C10H9O3+ 1 177.0546 0.75
187.0754 C12H11O2+ 1 187.0754 0.29
189.0546 C11H9O3+ 1 189.0546 0.05
189.0915 C12H13O2+ 1 189.091 2.83
193.0492 C10H9O4+ 1 193.0495 -1.97
201.0911 C13H13O2+ 1 201.091 0.41
203.0698 C12H11O3+ 1 203.0703 -2.43
211.0762 C14H11O2+ 1 211.0754 4.21
215.0702 C13H11O3+ 1 215.0703 -0.19
215.1062 C14H15O2+ 1 215.1067 -1.93
217.0857 C13H13O3+ 1 217.0859 -0.98
229.0862 C14H13O3+ 1 229.0859 1.32
233.0817 C13H13O4+ 1 233.0808 3.8
243.1027 C15H15O3+ 1 243.1016 4.7
257.1542 C17H21O2+ 1 257.1536 2.28
267.138 C18H19O2+ 1 267.138 0.02
285.1496 C18H21O3+ 1 285.1485 3.81
303.1596 C18H23O4+ 1 303.1591 1.79
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
81.0698 5472.6 290
95.0857 7420 393
109.1014 6068.6 322
121.1013 8583.3 455
123.1168 4189.1 222
135.117 8033.6 426
149.06 9308.1 494
161.0597 12980.7 688
165.0185 8948.5 474
167.0337 4889.1 259
175.0391 14952.7 793
175.0759 6669.2 353
177.0548 18178 964
187.0754 7202.9 382
189.0546 11161.2 592
189.0915 5081.4 269
193.0492 11744.5 623
201.0911 10584 561
203.0698 10147.6 538
211.0762 7288.5 386
215.0702 18822.9 999
215.1062 6235.4 330
217.0857 11298.5 599
229.0862 13728.3 728
233.0817 4214.1 223
243.1027 3514.1 186
257.1542 7140.6 378
267.138 16629.2 882
285.1496 11106.5 589
303.1596 2724.2 144
//
