ACCESSION: MSBNK-NaToxAq-NA003555
RECORD_TITLE: Formononetin; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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: splash10-002b-0930000000-1340b338d69dbf4a4630
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.57
79.0542 C6H7+ 1 79.0542 0.23
81.0334 C5H5O+ 1 81.0335 -0.7
89.0383 C7H5+ 1 89.0386 -2.73
90.0464 C7H6+ 1 90.0464 0.33
103.0541 C8H7+ 1 103.0542 -0.92
105.0699 C8H9+ 1 105.0699 0.34
107.0493 C7H7O+ 1 107.0491 1.14
108.0206 C6H4O2+ 1 108.0206 0.09
118.0413 C8H6O+ 1 118.0413 0.14
128.0619 C10H8+ 1 128.0621 -1.13
129.0701 C10H9+ 1 129.0699 1.84
133.0649 C9H9O+ 1 133.0648 0.72
136.0155 C7H4O3+ 1 136.0155 0.39
137.0233 C7H5O3+ 1 137.0233 0.17
141.07 C11H9+ 1 141.0699 1.03
152.0622 C12H8+ 1 152.0621 0.66
153.0698 C12H9+ 1 153.0699 -0.65
155.0496 C11H7O+ 1 155.0491 3.04
156.0569 C11H8O+ 1 156.057 -0.21
157.0648 C11H9O+ 1 157.0648 -0.22
158.0727 C11H10O+ 1 158.0726 0.55
165.0701 C13H9+ 1 165.0699 1.26
169.0648 C12H9O+ 1 169.0648 0.27
170.0727 C12H10O+ 1 170.0726 0.62
180.057 C13H8O+ 1 180.057 0.21
181.0649 C13H9O+ 1 181.0648 0.71
182.0729 C13H10O+ 1 182.0726 1.71
184.0517 C12H8O2+ 1 184.0519 -0.92
195.0803 C14H11O+ 1 195.0804 -0.74
196.0521 C13H8O2+ 1 196.0519 0.94
197.0597 C13H9O2+ 1 197.0597 0.16
198.0675 C13H10O2+ 1 198.0675 -0.01
200.0468 C12H8O3+ 1 200.0468 0.18
209.0592 C14H9O2+ 1 209.0597 -2.28
213.0908 C14H13O2+ 1 213.091 -0.98
225.0546 C14H9O3+ 1 225.0546 0.05
226.0623 C14H10O3+ 1 226.0624 -0.56
237.0546 C15H9O3+ 1 237.0546 -0.05
253.0494 C15H9O4+ 1 253.0495 -0.61
254.0568 C15H10O4+ 1 254.0574 -2.11
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
77.0385 1925.3 23
79.0542 2134.7 25
81.0334 2015.3 24
89.0383 1193.5 14
90.0464 11146.5 134
103.0541 2422.7 29
105.0699 1954.8 23
107.0493 2774.3 33
108.0206 5339.2 64
118.0413 21379.8 258
128.0619 2702.2 32
129.0701 2562.3 31
133.0649 5950.4 71
136.0155 4109.8 49
137.0233 14007.5 169
141.07 4681.5 56
152.0622 8439.9 102
153.0698 5655.4 68
155.0496 1743.1 21
156.0569 8410.3 101
157.0648 2862.5 34
158.0727 2798.6 33
165.0701 1948 23
169.0648 17320.7 209
170.0727 15374.5 186
180.057 1732.9 20
181.0649 18997.6 229
182.0729 3409 41
184.0517 1483.7 17
195.0803 1925.1 23
196.0521 2901.2 35
197.0597 82569.3 999
198.0675 10263.9 124
200.0468 4455.9 53
209.0592 2509.7 30
213.0908 5390.9 65
225.0546 35801.1 433
226.0623 16301.2 197
237.0546 14895.1 180
253.0494 19907.4 240
254.0568 1599.7 19
//
