ACCESSION: MSBNK-LCSB-LU030104
RECORD_TITLE: Formononetin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 301
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8852
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8851
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.857 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15688663.71875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0wp1-0790000000-a4031f8e886b0c518b02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0307 C4H4+ 1 52.0308 -1
53.0386 C4H5+ 1 53.0386 -0.4
55.0178 C3H3O+ 1 55.0178 -0.5
65.0384 C5H5+ 1 65.0386 -2.41
66.0464 C5H6+ 1 66.0464 -0.25
68.997 C3HO2+ 1 68.9971 -1.48
77.0385 C6H5+ 1 77.0386 -1.08
79.0542 C6H7+ 1 79.0542 -0.76
81.0334 C5H5O+ 1 81.0335 -0.62
89.0384 C7H5+ 1 89.0386 -1.85
90.0463 C7H6+ 1 90.0464 -1.21
91.0543 C7H7+ 1 91.0542 0.58
92.0253 C6H4O+ 1 92.0257 -3.7
95.0491 C6H7O+ 1 95.0491 -0.14
102.0461 C8H6+ 1 102.0464 -3.07
103.0542 C8H7+ 1 103.0542 -0.19
105.0334 C7H5O+ 1 105.0335 -0.61
105.0698 C8H9+ 1 105.0699 -0.69
107.0491 C7H7O+ 1 107.0491 -0.59
108.0205 C6H4O2+ 1 108.0206 -0.89
109.0284 C6H5O2+ 1 109.0284 0.28
111.044 C6H7O2+ 1 111.0441 -0.62
115.0543 C9H7+ 1 115.0542 0.9
118.0412 C8H6O+ 1 118.0413 -0.82
119.049 C8H7O+ 1 119.0491 -0.91
120.0571 C8H8O+ 1 120.057 1.49
121.0284 C7H5O2+ 1 121.0284 0.07
123.044 C7H7O2+ 1 123.0441 -0.86
127.039 C6H7O3+ 1 127.039 0.01
127.054 C10H7+ 1 127.0542 -2.13
128.0619 C10H8+ 1 128.0621 -1.5
129.0698 C10H9+ 1 129.0699 -0.51
130.0777 C10H10+ 1 130.0777 -0.37
131.0489 C9H7O+ 1 131.0491 -1.79
132.0207 C8H4O2+ 1 132.0206 0.74
132.057 C9H8O+ 1 132.057 0.44
133.0283 C8H5O2+ 1 133.0284 -1.08
133.0647 C9H9O+ 1 133.0648 -0.69
134.0362 C8H6O2+ 1 134.0362 -0.37
135.0439 C8H7O2+ 1 135.0441 -1.36
136.0154 C7H4O3+ 1 136.0155 -0.7
137.0232 C7H5O3+ 1 137.0233 -0.68
140.062 C11H8+ 1 140.0621 -0.69
141.07 C11H9+ 1 141.0699 0.95
142.0777 C11H10+ 1 142.0777 -0.22
144.0569 C10H8O+ 1 144.057 -0.54
145.0286 C9H5O2+ 1 145.0284 1.33
145.0649 C10H9O+ 1 145.0648 0.95
147.0439 C9H7O2+ 1 147.0441 -0.83
148.0519 C9H8O2+ 1 148.0519 -0.19
149.023 C8H5O3+ 1 149.0233 -2.37
151.0388 C8H7O3+ 1 151.039 -0.89
152.0619 C12H8+ 1 152.0621 -0.94
153.0698 C12H9+ 1 153.0699 -0.72
154.0259 C7H6O4+ 1 154.0261 -0.85
155.049 C11H7O+ 1 155.0491 -0.81
155.0854 C12H11+ 1 155.0855 -0.97
156.0568 C11H8O+ 1 156.057 -0.89
157.0648 C11H9O+ 1 157.0648 0.01
158.0725 C11H10O+ 1 158.0726 -0.64
159.0439 C10H7O2+ 1 159.0441 -0.95
163.0388 C9H7O3+ 1 163.039 -1.08
165.0699 C13H9+ 1 165.0699 -0.09
166.0775 C13H10+ 1 166.0777 -1.36
167.0853 C13H11+ 1 167.0855 -1.06
168.0415 C8H8O4+ 1 168.0417 -1.27
168.057 C12H8O+ 1 168.057 0.29
169.0647 C12H9O+ 1 169.0648 -0.51
170.0725 C12H10O+ 1 170.0726 -0.76
171.044 C11H7O2+ 1 171.0441 -0.24
171.0804 C12H11O+ 1 171.0804 -0.2
172.0517 C11H8O2+ 1 172.0519 -0.84
176.0469 C10H8O3+ 1 176.0468 0.51
180.0569 C13H8O+ 1 180.057 -0.39
181.0646 C13H9O+ 1 181.0648 -0.79
182.0725 C13H10O+ 1 182.0726 -0.6
183.0439 C12H7O2+ 1 183.0441 -0.69
183.0805 C13H11O+ 1 183.0804 0.34
184.0518 C12H8O2+ 1 184.0519 -0.42
185.0595 C12H9O2+ 1 185.0597 -0.98
185.096 C13H13O+ 1 185.0961 -0.28
186.0311 C11H6O3+ 1 186.0311 -0.5
186.0675 C12H10O2+ 1 186.0675 -0.13
188.0834 C12H12O2+ 1 188.0832 1.29
194.0734 C14H10O+ 1 194.0726 3.93
195.0804 C14H11O+ 1 195.0804 -0.29
196.0516 C13H8O2+ 1 196.0519 -1.54
196.0882 C14H12O+ 1 196.0883 -0.18
197.0596 C13H9O2+ 1 197.0597 -0.35
198.0674 C13H10O2+ 1 198.0675 -0.63
199.0751 C13H11O2+ 1 199.0754 -1.14
200.0468 C12H8O3+ 1 200.0468 -0.15
208.0521 C14H8O2+ 1 208.0519 1.18
209.0597 C14H9O2+ 1 209.0597 -0.04
210.0675 C14H10O2+ 1 210.0675 -0.23
211.039 C13H7O3+ 1 211.039 0.27
211.075 C14H11O2+ 1 211.0754 -1.87
212.0465 C13H8O3+ 1 212.0468 -1.43
212.0829 C14H12O2+ 1 212.0832 -1.18
213.0909 C14H13O2+ 1 213.091 -0.65
223.0753 C15H11O2+ 1 223.0754 -0.39
225.0545 C14H9O3+ 1 225.0546 -0.64
226.0623 C14H10O3+ 1 226.0624 -0.75
227.0702 C14H11O3+ 1 227.0703 -0.39
228.0418 C13H8O4+ 1 228.0417 0.28
236.047 C15H8O3+ 1 236.0468 0.86
237.0544 C15H9O3+ 1 237.0546 -0.79
238.0629 C15H10O3+ 1 238.0624 1.8
239.0703 C15H11O3+ 1 239.0703 -0.04
241.0858 C15H13O3+ 1 241.0859 -0.37
251.07 C16H11O3+ 1 251.0703 -1.12
253.0493 C15H9O4+ 1 253.0495 -0.74
254.0571 C15H10O4+ 1 254.0574 -0.95
269.0806 C16H13O4+ 1 269.0808 -1.02
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
52.0307 3943.6 2
53.0386 8884.1 5
55.0178 34052 21
65.0384 5117 3
66.0464 7147.4 4
68.997 60625.2 38
77.0385 4765.9 3
79.0542 53711.3 34
81.0334 15725.4 10
89.0384 6923.5 4
90.0463 25687.8 16
91.0543 20421.8 13
92.0253 3185.3 2
95.0491 25302.4 16
102.0461 3652.3 2
103.0542 48584.3 31
105.0334 27347.2 17
105.0698 57792 36
107.0491 441429.9 281
108.0205 121017.5 77
109.0284 5686 3
111.044 3846.5 2
115.0543 11554.7 7
118.0412 1119197.5 714
119.049 11390.5 7
120.0571 3225.8 2
121.0284 9674.8 6
123.044 36181.7 23
127.039 5085.7 3
127.054 2760 1
128.0619 16442.2 10
129.0698 20812.4 13
130.0777 4817.8 3
131.0489 15577.1 9
132.0207 6769.5 4
132.057 7224.9 4
133.0283 67000.1 42
133.0647 214479.7 136
134.0362 3360.8 2
135.0439 16610.5 10
136.0154 62465.9 39
137.0232 431631.1 275
140.062 3873 2
141.07 15374.3 9
142.0777 23579.8 15
144.0569 9468.9 6
145.0286 5502.4 3
145.0649 17866.2 11
147.0439 34430.3 21
148.0519 23789.3 15
149.023 3648.4 2
151.0388 11625.1 7
152.0619 86471 55
153.0698 107861.5 68
154.0259 442605.7 282
155.049 7548.3 4
155.0854 22799.5 14
156.0568 215232.1 137
157.0648 67696 43
158.0725 85861 54
159.0439 4047.3 2
163.0388 83592.6 53
165.0699 54687.5 34
166.0775 4495.1 2
167.0853 23577.6 15
168.0415 18391.4 11
168.057 9771.6 6
169.0647 81703.2 52
170.0725 261972.1 167
171.044 3574.5 2
171.0804 37954.7 24
172.0517 9115.5 5
176.0469 9090.3 5
180.0569 53643.5 34
181.0646 392588.2 250
182.0725 237201.7 151
183.0439 4566 2
183.0805 34982.7 22
184.0518 90420.4 57
185.0595 10680.8 6
185.096 48891.4 31
186.0311 8327.8 5
186.0675 11531 7
188.0834 6049.8 3
194.0734 3671.4 2
195.0804 94077.7 60
196.0516 29816.3 19
196.0882 10820.7 6
197.0596 1052338.4 671
198.0674 490737.8 313
199.0751 29887 19
200.0468 67970 43
208.0521 17791.7 11
209.0597 76006.5 48
210.0675 43386.9 27
211.039 14089.5 8
211.075 23202.7 14
212.0465 14913.6 9
212.0829 20253.2 12
213.0909 1363306.8 869
223.0753 8905.7 5
225.0545 476063.3 303
226.0623 1495353.9 954
227.0702 8014.4 5
228.0418 20519.3 13
236.047 21601.9 13
237.0544 1414728.5 902
238.0629 6203.2 3
239.0703 14483.1 9
241.0858 29199.7 18
251.07 10238.7 6
253.0493 1565563.1 999
254.0571 974590 621
269.0806 1201495.1 766
//
