ACCESSION: MSBNK-HBM4EU-HB003536
RECORD_TITLE: a Zearalenol; 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 17
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 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$CHROMATOGRAPHY: RETENTION_TIME 20.859 min
AC$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 321.1703
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6098169.081055
MS$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$SPLASH: splash10-004i-1930000000-5ed5fad31927b9173483
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0468 H8O3+ 1 56.0468 0.12
81.0698 C6H9+ 1 81.0699 -0.48
121.1017 C9H13+ 1 121.1012 4.23
135.1171 C10H15+ 1 135.1168 1.78
149.0597 C9H9O2+ 1 149.0597 -0.13
161.0596 C10H9O2+ 1 161.0597 -0.52
163.0392 C9H7O3+ 1 163.039 1.28
165.018 C8H5O4+ 1 165.0182 -1.72
167.0339 C8H7O4+ 1 167.0339 -0.05
175.0392 C10H7O3+ 1 175.039 1.59
175.0756 C11H11O2+ 1 175.0754 1.63
189.055 C11H9O3+ 1 189.0546 2.1
193.0496 C10H9O4+ 1 193.0495 0.44
203.0708 C12H11O3+ 1 203.0703 2.65
215.0706 C13H11O3+ 1 215.0703 1.54
217.0863 C13H13O3+ 1 217.0859 1.54
229.0857 C14H13O3+ 1 229.0859 -0.79
267.1376 C18H19O2+ 1 267.138 -1.33
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
56.0468 3933.1 229
81.0698 6506.3 379
121.1017 4292.9 250
135.1171 3507 204
149.0597 6121.2 357
161.0596 9392.7 548
163.0392 5628.5 328
165.018 5744.8 335
167.0339 4531.5 264
175.0392 17118.2 999
175.0756 8114 473
189.055 13072.9 762
193.0496 7671.5 447
203.0708 5056.8 295
215.0706 7466.3 435
217.0863 5371.7 313
229.0857 9979.2 582
267.1376 4649.2 271
//
