ACCESSION: MSBNK-HBM4EU-HB004055
RECORD_TITLE: b Zearalanol; 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 2100
CH$NAME: b Zearalanol
CH$NAME: Ralgro
CH$NAME: 8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H26O5
CH$EXACT_MASS: 322.1780
CH$SMILES: CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
CH$IUPAC: InChI=1S/C18H26O5/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/h10-12,14,19-21H,2-9H2,1H3
CH$LINK: CAS
42422-68-4
CH$LINK: PUBCHEM
CID:22283
CH$LINK: INCHIKEY
DWTTZBARDOXEAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20916
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 18.692 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$FOCUSED_ION: BASE_PEAK 323.1851
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9109356.525879
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: splash10-01w0-0920000000-d9542225abf8108e5f72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0701 C6H9+ 1 81.0699 3.33
123.0438 C7H7O2+ 1 123.0441 -1.72
123.1166 C9H15+ 1 123.1168 -1.8
149.0595 C9H9O2+ 1 149.0597 -1.07
161.0594 C10H9O2+ 1 161.0597 -1.64
163.0751 C10H11O2+ 1 163.0754 -1.27
167.0337 C8H7O4+ 1 167.0339 -1.27
175.0755 C11H11O2+ 1 175.0754 1
177.0541 C10H9O3+ 1 177.0546 -2.78
177.0909 C11H13O2+ 1 177.091 -0.84
189.0907 C12H13O2+ 1 189.091 -1.36
191.0694 C11H11O3+ 1 191.0703 -4.3
203.1062 C13H15O2+ 1 203.1067 -2.4
207.1012 C12H15O3+ 1 207.1016 -1.97
269.154 C18H21O2+ 1 269.1536 1.54
277.1789 C17H25O3+ 1 277.1798 -3.39
287.1637 C18H23O3+ 1 287.1642 -1.59
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
81.0701 2499.1 35
123.0438 38253.2 545
123.1166 3424.5 48
149.0595 22152.7 315
161.0594 15322.9 218
163.0751 28640.1 408
167.0337 10018 142
175.0755 9559.3 136
177.0541 7589.2 108
177.0909 8321.6 118
189.0907 70056.5 999
191.0694 5592.2 79
203.1062 8222.9 117
207.1012 19980.8 284
269.154 4010.2 57
277.1789 10383.7 148
287.1637 6196.1 88
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