ACCESSION: MSBNK-LCSB-LU030105
RECORD_TITLE: Formononetin; LC-ESI-QFT; MS2; CE: 75; 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 8822
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8821
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18236739.625
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: splash10-00mk-0940000000-958b7ecfff00c05a3cd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.38
52.0308 C4H4+ 1 52.0308 0.25
53.0023 C3HO+ 1 53.0022 1.84
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.61
65.0385 C5H5+ 1 65.0386 -0.65
66.0464 C5H6+ 1 66.0464 0.44
67.0542 C5H7+ 1 67.0542 -0.99
68.0256 C4H4O+ 1 68.0257 -1.13
68.9971 C3HO2+ 1 68.9971 0.06
71.0127 C3H3O2+ 1 71.0128 -0.43
77.0386 C6H5+ 1 77.0386 0.01
78.0466 C6H6+ 1 78.0464 2.03
79.0543 C6H7+ 1 79.0542 0.3
80.0256 C5H4O+ 1 80.0257 -0.38
81.0336 C5H5O+ 1 81.0335 0.8
89.0386 C7H5+ 1 89.0386 -0.22
90.0465 C7H6+ 1 90.0464 0.99
91.0542 C7H7+ 1 91.0542 0.16
92.0257 C6H4O+ 1 92.0257 0.03
92.0619 C7H8+ 1 92.0621 -1.72
93.0337 C6H5O+ 1 93.0335 1.77
94.0413 C6H6O+ 1 94.0413 -0.17
95.0492 C6H7O+ 1 95.0491 0.58
102.0464 C8H6+ 1 102.0464 0.29
103.0543 C8H7+ 1 103.0542 0.62
105.0336 C7H5O+ 1 105.0335 1.06
105.07 C8H9+ 1 105.0699 0.91
107.0492 C7H7O+ 1 107.0491 0.48
108.0206 C6H4O2+ 1 108.0206 0.38
109.0284 C6H5O2+ 1 109.0284 -0.28
110.0364 C6H6O2+ 1 110.0362 1.14
111.0439 C6H7O2+ 1 111.0441 -1.65
115.0542 C9H7+ 1 115.0542 -0.42
116.062 C9H8+ 1 116.0621 -0.45
117.0339 C8H5O+ 1 117.0335 3.83
118.0413 C8H6O+ 1 118.0413 0.28
119.0493 C8H7O+ 1 119.0491 0.95
120.0571 C8H8O+ 1 120.057 1.23
121.0284 C7H5O2+ 1 121.0284 0.19
123.0442 C7H7O2+ 1 123.0441 1.56
127.0389 C6H7O3+ 1 127.039 -0.29
127.0541 C10H7+ 1 127.0542 -1.11
128.0621 C10H8+ 1 128.0621 0.41
129.0699 C10H9+ 1 129.0699 0.08
130.0777 C10H10+ 1 130.0777 -0.14
131.0493 C9H7O+ 1 131.0491 0.89
132.0204 C8H4O2+ 1 132.0206 -1.46
132.0572 C9H8O+ 1 132.057 1.6
133.0284 C8H5O2+ 1 133.0284 -0.17
133.0648 C9H9O+ 1 133.0648 0.34
134.0363 C8H6O2+ 1 134.0362 0.43
135.0441 C8H7O2+ 1 135.0441 0.22
136.0156 C7H4O3+ 1 136.0155 0.98
137.0234 C7H5O3+ 1 137.0233 0.66
139.0545 C11H7+ 1 139.0542 1.7
140.0621 C11H8+ 1 140.0621 0.62
141.0699 C11H9+ 1 141.0699 0.41
142.0416 C10H6O+ 1 142.0413 1.99
142.0778 C11H10+ 1 142.0777 0.64
143.0493 C10H7O+ 1 143.0491 1.25
144.0571 C10H8O+ 1 144.057 1.26
145.0281 C9H5O2+ 1 145.0284 -1.83
145.065 C10H9O+ 1 145.0648 1.27
147.0441 C9H7O2+ 1 147.0441 0.31
148.0519 C9H8O2+ 1 148.0519 0.12
151.054 C12H7+ 1 151.0542 -1.68
152.0622 C12H8+ 1 152.0621 0.66
153.0699 C12H9+ 1 153.0699 0.48
154.0261 C7H6O4+ 1 154.0261 0.43
154.0779 C12H10+ 1 154.0777 1.09
155.0492 C11H7O+ 1 155.0491 0.56
155.0857 C12H11+ 1 155.0855 1.39
156.057 C11H8O+ 1 156.057 0.38
157.0649 C11H9O+ 1 157.0648 0.69
158.0727 C11H10O+ 1 158.0726 0.71
163.0389 C9H7O3+ 1 163.039 -0.62
163.0548 C13H7+ 1 163.0542 3.33
165.07 C13H9+ 1 165.0699 0.65
166.0779 C13H10+ 1 166.0777 0.94
167.0858 C13H11+ 1 167.0855 1.5
168.042 C8H8O4+ 1 168.0417 1.54
168.057 C12H8O+ 1 168.057 0.38
169.0649 C12H9O+ 1 169.0648 0.57
170.0727 C12H10O+ 1 170.0726 0.41
171.044 C11H7O2+ 1 171.0441 -0.6
171.0803 C12H11O+ 1 171.0804 -0.56
172.0521 C11H8O2+ 1 172.0519 1.11
179.05 C13H7O+ 1 179.0491 5.05
180.0571 C13H8O+ 1 180.057 0.88
181.0649 C13H9O+ 1 181.0648 0.48
182.0728 C13H10O+ 1 182.0726 0.91
183.0442 C12H7O2+ 1 183.0441 0.97
183.0805 C13H11O+ 1 183.0804 0.59
184.052 C12H8O2+ 1 184.0519 0.74
185.0597 C12H9O2+ 1 185.0597 -0.07
185.0961 C13H13O+ 1 185.0961 0.13
186.0312 C11H6O3+ 1 186.0311 0.08
186.0678 C12H10O2+ 1 186.0675 1.34
187.0389 C11H7O3+ 1 187.039 -0.14
188.0834 C12H12O2+ 1 188.0832 1.21
194.0726 C14H10O+ 1 194.0726 0.08
195.0442 C13H7O2+ 1 195.0441 0.61
195.0807 C14H11O+ 1 195.0804 1.35
196.0521 C13H8O2+ 1 196.0519 1.18
196.0885 C14H12O+ 1 196.0883 1.22
197.0599 C13H9O2+ 1 197.0597 0.81
198.0676 C13H10O2+ 1 198.0675 0.45
199.0396 C12H7O3+ 1 199.039 3.2
199.0753 C13H11O2+ 1 199.0754 -0.45
200.0468 C12H8O3+ 1 200.0468 0.23
208.0519 C14H8O2+ 1 208.0519 0.08
209.0599 C14H9O2+ 1 209.0597 0.69
210.0676 C14H10O2+ 1 210.0675 0.21
211.0391 C13H7O3+ 1 211.039 0.42
211.0754 C14H11O2+ 1 211.0754 0.01
212.0468 C13H8O3+ 1 212.0468 0.01
212.0833 C14H12O2+ 1 212.0832 0.54
213.0911 C14H13O2+ 1 213.091 0.35
224.0474 C14H8O3+ 1 224.0468 2.87
225.0547 C14H9O3+ 1 225.0546 0.44
226.0625 C14H10O3+ 1 226.0624 0.33
228.0418 C13H8O4+ 1 228.0417 0.28
236.0473 C15H8O3+ 1 236.0468 2.35
237.0547 C15H9O3+ 1 237.0546 0.43
239.0695 C15H11O3+ 1 239.0703 -3.23
241.0854 C15H13O3+ 1 241.0859 -2.34
253.0496 C15H9O4+ 1 253.0495 0.29
254.0574 C15H10O4+ 1 254.0574 0.25
269.0809 C16H13O4+ 1 269.0808 0.11
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
51.0229 3743.7 1
52.0308 7931.5 2
53.0023 3588.9 1
53.0386 33003.4 12
55.0179 55056.1 20
65.0385 31575.3 11
66.0464 48327.8 17
67.0542 3745.5 1
68.0256 4611.6 1
68.9971 179411.7 65
71.0127 4286.9 1
77.0386 12950.9 4
78.0466 3255.1 1
79.0543 138120 50
80.0256 12378.5 4
81.0336 92746.5 33
89.0386 53640.6 19
90.0465 255368.1 93
91.0542 42771.3 15
92.0257 12775 4
92.0619 4616.2 1
93.0337 4926.6 1
94.0413 12141.6 4
95.0492 98855.3 36
102.0464 10425.9 3
103.0543 138225.2 50
105.0336 52003.4 18
105.07 84601.4 30
107.0492 261427.1 95
108.0206 297665 108
109.0284 10627.8 3
110.0364 9272.2 3
111.0439 5443.9 1
115.0542 35687.1 13
116.062 5634.7 2
117.0339 5479 1
118.0413 1203575.2 438
119.0493 17598 6
120.0571 11950.9 4
121.0284 24154.5 8
123.0442 17586.2 6
127.0389 14654.3 5
127.0541 5935.6 2
128.0621 155057.5 56
129.0699 109848.6 40
130.0777 17181 6
131.0493 20532.7 7
132.0204 7255.8 2
132.0572 21124.8 7
133.0284 36752.7 13
133.0648 241140.9 87
134.0363 6550.7 2
135.0441 14942.4 5
136.0156 33841.3 12
137.0234 542848.8 197
139.0545 8124.8 2
140.0621 7021.6 2
141.0699 126132.7 45
142.0416 4563.9 1
142.0778 61954.1 22
143.0493 8040.3 2
144.0571 31423.7 11
145.0281 11319.2 4
145.065 25093.7 9
147.0441 23023 8
148.0519 26825.5 9
151.054 4685.6 1
152.0622 365653 133
153.0699 239919 87
154.0261 228357.1 83
154.0779 35629.7 12
155.0492 48839.6 17
155.0857 19739.2 7
156.057 426139.1 155
157.0649 172991.8 63
158.0727 150317.9 54
163.0389 26317.6 9
163.0548 4349.5 1
165.07 110849.3 40
166.0779 6700.1 2
167.0858 14548 5
168.042 8874.3 3
168.057 49806 18
169.0649 569632.7 207
170.0727 591772.4 215
171.044 9181.7 3
171.0803 31570.4 11
172.0521 21832 7
179.05 3468.3 1
180.0571 95280.7 34
181.0649 803750.6 292
182.0728 228715 83
183.0442 21870.3 7
183.0805 23952.7 8
184.052 128293 46
185.0597 26434.6 9
185.0961 27984.4 10
186.0312 14300.9 5
186.0678 4374.8 1
187.0389 14757.1 5
188.0834 11498.4 4
194.0726 4712.6 1
195.0442 9062.6 3
195.0807 71741.6 26
196.0521 64374.5 23
196.0885 10720.3 3
197.0599 2742266 999
198.0676 552056.1 201
199.0396 4093.3 1
199.0753 15792.7 5
200.0468 198865.1 72
208.0519 41960.4 15
209.0599 127873.4 46
210.0676 37811.3 13
211.0391 45866.9 16
211.0754 24750.3 9
212.0468 18678.3 6
212.0833 20363.5 7
213.0911 412657.6 150
224.0474 4266.1 1
225.0547 1124563.9 409
226.0625 849908.2 309
228.0418 37956.8 13
236.0473 20849.3 7
237.0547 815831.8 297
239.0695 4954.7 1
241.0854 5829.1 2
253.0496 1289002.4 469
254.0574 135948.9 49
269.0809 80631.5 29
//
