ACCESSION: MSBNK-LCSB-LU030106
RECORD_TITLE: Formononetin; LC-ESI-QFT; MS2; CE: 90; 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 8803
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8802
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18355547.4375
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: splash10-00kb-1920000000-ef7f1f18590b3ff51ea3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.34
52.0307 C4H4+ 1 52.0308 -1.14
53.0022 C3HO+ 1 53.0022 0.91
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 0.13
65.0385 C5H5+ 1 65.0386 -0.77
66.0464 C5H6+ 1 66.0464 -0.6
67.0542 C5H7+ 1 67.0542 -1.1
68.0256 C4H4O+ 1 68.0257 -1.02
68.9971 C3HO2+ 1 68.9971 -0.49
71.0126 C3H3O2+ 1 71.0128 -2.69
77.0385 C6H5+ 1 77.0386 -0.68
78.0464 C6H6+ 1 78.0464 -0.61
79.0542 C6H7+ 1 79.0542 -0.28
80.0256 C5H4O+ 1 80.0257 -0.76
81.0335 C5H5O+ 1 81.0335 -0.05
89.0386 C7H5+ 1 89.0386 -0.13
90.0464 C7H6+ 1 90.0464 0.23
91.0542 C7H7+ 1 91.0542 0.25
92.0257 C6H4O+ 1 92.0257 0.44
92.0621 C7H8+ 1 92.0621 0.43
93.0336 C6H5O+ 1 93.0335 1.12
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.06
102.0465 C8H6+ 1 102.0464 0.89
103.0542 C8H7+ 1 103.0542 0.11
105.0336 C7H5O+ 1 105.0335 0.85
105.0699 C8H9+ 1 105.0699 0.04
107.0492 C7H7O+ 1 107.0491 0.27
108.0206 C6H4O2+ 1 108.0206 -0.11
109.0285 C6H5O2+ 1 109.0284 1.19
110.0361 C6H6O2+ 1 110.0362 -1.08
111.0442 C6H7O2+ 1 111.0441 1.44
115.0542 C9H7+ 1 115.0542 -0.36
116.0621 C9H8+ 1 116.0621 0.34
117.0334 C8H5O+ 1 117.0335 -0.86
118.0413 C8H6O+ 1 118.0413 -0.11
119.049 C8H7O+ 1 119.0491 -0.78
120.0571 C8H8O+ 1 120.057 1.36
121.0284 C7H5O2+ 1 121.0284 -0.44
123.0439 C7H7O2+ 1 123.0441 -0.98
127.0389 C6H7O3+ 1 127.039 -0.35
127.0543 C10H7+ 1 127.0542 0.75
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.28
130.0778 C10H10+ 1 130.0777 0.57
131.0491 C9H7O+ 1 131.0491 -0.05
132.0215 C8H4O2+ 1 132.0206 6.63
132.057 C9H8O+ 1 132.057 0.56
133.0285 C8H5O2+ 1 133.0284 0.75
133.0649 C9H9O+ 1 133.0648 0.46
134.0362 C8H6O2+ 1 134.0362 -0.37
135.044 C8H7O2+ 1 135.0441 -0.57
136.0156 C7H4O3+ 1 136.0155 0.98
137.0233 C7H5O3+ 1 137.0233 0.21
139.0541 C11H7+ 1 139.0542 -0.61
140.062 C11H8+ 1 140.0621 -0.04
141.0699 C11H9+ 1 141.0699 -0.02
142.0413 C10H6O+ 1 142.0413 -0.16
142.0778 C11H10+ 1 142.0777 0.75
143.0491 C10H7O+ 1 143.0491 -0.56
144.057 C10H8O+ 1 144.057 0.09
145.0283 C9H5O2+ 1 145.0284 -0.46
145.0648 C10H9O+ 1 145.0648 0.11
147.0441 C9H7O2+ 1 147.0441 0.1
148.0519 C9H8O2+ 1 148.0519 -0.09
151.0545 C12H7+ 1 151.0542 1.56
152.0621 C12H8+ 1 152.0621 0.26
153.0699 C12H9+ 1 153.0699 0.08
154.0261 C7H6O4+ 1 154.0261 -0.06
154.0777 C12H10+ 1 154.0777 0.1
155.0491 C11H7O+ 1 155.0491 -0.42
155.0854 C12H11+ 1 155.0855 -0.67
156.0569 C11H8O+ 1 156.057 -0.4
157.0648 C11H9O+ 1 157.0648 0.3
158.0726 C11H10O+ 1 158.0726 -0.16
159.0445 C10H7O2+ 1 159.0441 2.5
163.0544 C13H7+ 1 163.0542 0.9
165.0699 C13H9+ 1 165.0699 -0.09
166.0777 C13H10+ 1 166.0777 0.02
168.057 C12H8O+ 1 168.057 0.01
169.0648 C12H9O+ 1 169.0648 0.12
170.0726 C12H10O+ 1 170.0726 -0.04
171.044 C11H7O2+ 1 171.0441 -0.42
171.0803 C12H11O+ 1 171.0804 -0.56
172.0519 C11H8O2+ 1 172.0519 -0.13
179.0491 C13H7O+ 1 179.0491 -0.24
180.0569 C13H8O+ 1 180.057 -0.64
181.0648 C13H9O+ 1 181.0648 -0.11
182.0727 C13H10O+ 1 182.0726 0.24
183.0442 C12H7O2+ 1 183.0441 0.89
183.0811 C13H11O+ 1 183.0804 3.43
184.0518 C12H8O2+ 1 184.0519 -0.51
185.0596 C12H9O2+ 1 185.0597 -0.73
185.0962 C13H13O+ 1 185.0961 0.63
186.0313 C11H6O3+ 1 186.0311 1.06
187.0392 C11H7O3+ 1 187.039 1.41
188.083 C12H12O2+ 1 188.0832 -0.82
195.0441 C13H7O2+ 1 195.0441 0.38
195.0803 C14H11O+ 1 195.0804 -0.6
196.0522 C13H8O2+ 1 196.0519 1.65
197.0598 C13H9O2+ 1 197.0597 0.27
198.0676 C13H10O2+ 1 198.0675 0.22
199.0389 C12H7O3+ 1 199.039 -0.48
200.0468 C12H8O3+ 1 200.0468 -0.15
208.0517 C14H8O2+ 1 208.0519 -0.94
209.0598 C14H9O2+ 1 209.0597 0.47
210.068 C14H10O2+ 1 210.0675 2.24
211.0391 C13H7O3+ 1 211.039 0.42
211.0751 C14H11O2+ 1 211.0754 -1.36
212.0467 C13H8O3+ 1 212.0468 -0.64
212.0832 C14H12O2+ 1 212.0832 -0.03
213.0912 C14H13O2+ 1 213.091 0.78
224.0465 C14H8O3+ 1 224.0468 -1.42
225.0546 C14H9O3+ 1 225.0546 0.04
226.0624 C14H10O3+ 1 226.0624 -0.21
228.042 C13H8O4+ 1 228.0417 1.41
236.0469 C15H8O3+ 1 236.0468 0.54
237.0546 C15H9O3+ 1 237.0546 0.04
253.0495 C15H9O4+ 1 253.0495 -0.07
254.0579 C15H10O4+ 1 254.0574 2.23
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
51.0229 6125.2 2
52.0307 17964.2 6
53.0022 7018.8 2
53.0386 72593.6 25
55.0178 73987.3 25
65.0385 63510.4 21
66.0464 125271.4 43
67.0542 4894.9 1
68.0256 11260.9 3
68.9971 216823.1 74
71.0126 3339.9 1
77.0385 26630.5 9
78.0464 7679.7 2
79.0542 177305.4 61
80.0256 18650 6
81.0335 220116.5 75
89.0386 309292.6 106
90.0464 686238.7 236
91.0542 92626.2 31
92.0257 45329.6 15
92.0621 10479.4 3
93.0336 5479.5 1
94.0413 23237.4 8
95.0491 167840.5 57
102.0465 28909.9 9
103.0542 155634.3 53
105.0336 54282.6 18
105.0699 41640.1 14
107.0492 129745.4 44
108.0206 300755.8 103
109.0285 15443.6 5
110.0361 18662 6
111.0442 10393.9 3
115.0542 119956.2 41
116.0621 22253.1 7
117.0334 12448.1 4
118.0413 910871 314
119.049 23703.4 8
120.0571 12037.5 4
121.0284 33516.8 11
123.0439 3751.3 1
127.0389 16749.4 5
127.0543 13720.2 4
128.062 323551.4 111
129.0698 189822.1 65
130.0778 15902 5
131.0491 28058.9 9
132.0215 4012.9 1
132.057 16600.3 5
133.0285 21829.9 7
133.0649 103003.3 35
134.0362 9132.4 3
135.044 5171 1
136.0156 13046.8 4
137.0233 450418.4 155
139.0541 22068.5 7
140.062 16862 5
141.0699 590331.1 203
142.0413 15715.6 5
142.0778 73949.8 25
143.0491 9488.3 3
144.057 91922.5 31
145.0283 18106.8 6
145.0648 29540.4 10
147.0441 12776 4
148.0519 11719.1 4
151.0545 12225.1 4
152.0621 649883.2 224
153.0699 334988.8 115
154.0261 78381.8 27
154.0777 24170.6 8
155.0491 101594.1 35
155.0854 6710.8 2
156.0569 218862.2 75
157.0648 133701.5 46
158.0726 73277.9 25
159.0445 6420.2 2
163.0544 7059.3 2
165.0699 83966.4 28
166.0777 4590.2 1
168.057 116054.7 40
169.0648 1160432.6 400
170.0726 385646.4 133
171.044 33497.2 11
171.0803 9020.9 3
172.0519 36643.5 12
179.0491 36980.8 12
180.0569 63211.1 21
181.0648 790251.1 272
182.0727 76091.2 26
183.0442 39831.6 13
183.0811 3679.3 1
184.0518 56949 19
185.0596 17751.8 6
185.0962 4270.4 1
186.0313 7261.5 2
187.0392 20166.3 6
188.083 4682.7 1
195.0441 17535.9 6
195.0803 17264.4 5
196.0522 51753 17
197.0598 2894847.2 999
198.0676 189895 65
199.0389 10937.1 3
200.0468 203916.5 70
208.0517 30774.7 10
209.0598 109680.4 37
210.068 9296.5 3
211.0391 47760.4 16
211.0751 7299.9 2
212.0467 13055.6 4
212.0832 10993 3
213.0912 54844.7 18
224.0465 23503.8 8
225.0546 1063190.2 366
226.0624 161157.5 55
228.042 39832.3 13
236.0469 5456.3 1
237.0546 353028.5 121
253.0495 601899.8 207
254.0579 9753.9 3
//
