ACCESSION: MSBNK-NaToxAq-NA003557
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2291
CH$NAME: Formononetin
CH$NAME: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.0736
CH$SMILES: COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS
485-72-3
CH$LINK: CHEBI
18088
CH$LINK: KEGG
C00858
CH$LINK: LIPIDMAPS
LMPK12050037
CH$LINK: PUBCHEM
CID:5280378
CH$LINK: INCHIKEY
HKQYGTCOTHHOMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444070
CH$LINK: COMPTOX
DTXSID4022311
AC$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 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.629 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-00kb-1920000000-3856f5a80cdc760e8c34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.997 C3HO2+ 1 68.9971 -1.53
77.0388 C6H5+ 1 77.0386 2.49
79.0543 C6H7+ 1 79.0542 1.39
81.0335 C5H5O+ 1 81.0335 -0.32
89.0387 C7H5+ 1 89.0386 1.81
90.0464 C7H6+ 1 90.0464 -0.1
103.0543 C8H7+ 1 103.0542 0.78
108.0206 C6H4O2+ 1 108.0206 0.23
115.0539 C9H7+ 1 115.0542 -2.61
118.0413 C8H6O+ 1 118.0413 -0.24
128.062 C10H8+ 1 128.0621 -0.17
129.0697 C10H9+ 1 129.0699 -1.58
133.0648 C9H9O+ 1 133.0648 -0.08
137.0233 C7H5O3+ 1 137.0233 -0.05
141.07 C11H9+ 1 141.0699 0.59
144.0575 C10H8O+ 1 144.057 3.48
152.0622 C12H8+ 1 152.0621 0.96
153.0698 C12H9+ 1 153.0699 -0.65
155.0492 C11H7O+ 1 155.0491 0.28
156.0569 C11H8O+ 1 156.057 -0.11
157.065 C11H9O+ 1 157.0648 1.53
158.0729 C11H10O+ 1 158.0726 2.09
168.0571 C12H8O+ 1 168.057 0.91
169.0648 C12H9O+ 1 169.0648 0.27
170.0727 C12H10O+ 1 170.0726 0.35
181.0648 C13H9O+ 1 181.0648 0.2
196.0522 C13H8O2+ 1 196.0519 1.49
197.0597 C13H9O2+ 1 197.0597 -0.08
198.0677 C13H10O2+ 1 198.0675 0.61
200.0465 C12H8O3+ 1 200.0468 -1.27
211.0383 C13H7O3+ 1 211.039 -3.03
213.0919 C14H13O2+ 1 213.091 3.96
225.0546 C14H9O3+ 1 225.0546 -0.22
226.0624 C14H10O3+ 1 226.0624 -0.36
237.0544 C15H9O3+ 1 237.0546 -0.96
253.0495 C15H9O4+ 1 253.0495 -0.01
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
68.997 1313.1 23
77.0388 1919.1 34
79.0543 1554.5 28
81.0335 1274 22
89.0387 1438.2 25
90.0464 14204.5 256
103.0543 2197.5 39
108.0206 4451.1 80
115.0539 1391.4 25
118.0413 11402.7 205
128.062 4089.3 73
129.0697 1706.5 30
133.0648 1770.1 31
137.0233 7413.7 133
141.07 7225.2 130
144.0575 1500.3 27
152.0622 8637.6 155
153.0698 4007.8 72
155.0492 1497.3 27
156.0569 2528.4 45
157.065 1478.6 26
158.0729 1524 27
168.0571 1344.3 24
169.0648 18179.7 328
170.0727 6993.6 126
181.0648 12193 220
196.0522 2390 43
197.0597 55353 999
198.0677 4048 73
200.0465 3338 60
211.0383 1231 22
213.0919 1055.6 19
225.0546 21416.4 386
226.0624 4691.6 84
237.0544 3477 62
253.0495 6306.3 113
//
