ACCESSION: MSBNK-HBM4EU-HB004052
RECORD_TITLE: a 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 2000
CH$NAME: a Zearalanol
CH$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$LINK: CAS
26538-44-3
CH$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 20.421 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$FOCUSED_ION: BASE_PEAK 323.1853
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11853700.02588
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: splash10-01w0-0910000000-0fa48bd916bbb8942905
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0439 C7H7O2+ 1 123.0441 -1.16
123.1169 C9H15+ 1 123.1168 0.75
149.0596 C9H9O2+ 1 149.0597 -0.46
161.0592 C10H9O2+ 1 161.0597 -3.16
163.075 C10H11O2+ 1 163.0754 -2.2
167.0334 C8H7O4+ 1 167.0339 -2.64
175.075 C11H11O2+ 1 175.0754 -1.79
177.0538 C10H9O3+ 1 177.0546 -4.67
177.0913 C11H13O2+ 1 177.091 1.48
189.0541 C11H9O3+ 1 189.0546 -2.85
189.0907 C12H13O2+ 1 189.091 -1.61
191.0699 C11H11O3+ 1 191.0703 -2.14
191.1064 C12H15O2+ 1 191.1067 -1.55
203.1067 C13H15O2+ 1 203.1067 0.23
207.101 C12H15O3+ 1 207.1016 -2.93
259.1697 C17H23O2+ 1 259.1693 1.73
269.1535 C18H21O2+ 1 269.1536 -0.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
123.0439 25098.2 768
123.1169 1941.5 59
149.0596 16108.3 493
161.0592 10277.7 314
163.075 29967.2 917
167.0334 12362.5 378
175.075 8734.9 267
177.0538 5181.4 158
177.0913 9689.8 296
189.0541 7908.1 242
189.0907 32622.1 999
191.0699 4436.2 135
191.1064 2651.3 81
203.1067 7588.2 232
207.101 11300.2 346
259.1697 2708.4 82
269.1535 5348.1 163
//
