ACCESSION: MSBNK-LCSB-LU096006
RECORD_TITLE: Biochanin A; 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 960
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9176
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9175
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Biochanin A
CH$NAME: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.0685
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: CAS
491-80-5
CH$LINK: CHEBI
17574
CH$LINK: KEGG
C00814
CH$LINK: LIPIDMAPS
LMPK12050229
CH$LINK: PUBCHEM
CID:5280373
CH$LINK: INCHIKEY
WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444068
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 17.742 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 285.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8664344.125
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: splash10-03xu-3930000000-a2d811cb37f1fc72055d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.06
52.0308 C4H4+ 1 52.0308 0.28
53.0022 C3HO+ 1 53.0022 -0.25
53.0386 C4H5+ 1 53.0386 0.66
55.0179 C3H3O+ 1 55.0178 0.59
63.0229 C5H3+ 1 63.0229 0.3
65.0385 C5H5+ 1 65.0386 -0.59
66.01 C4H2O+ 1 66.01 0.36
66.0463 C5H6+ 1 66.0464 -0.81
67.0178 C4H3O+ 1 67.0178 -1.12
67.0542 C5H7+ 1 67.0542 -1.01
68.0256 C4H4O+ 1 68.0257 -0.75
68.997 C3HO2+ 1 68.9971 -0.83
69.0334 C4H5O+ 1 69.0335 -1.17
71.0126 C3H3O2+ 1 71.0128 -1.95
76.0307 C6H4+ 1 76.0308 -0.43
77.0383 C6H5+ 1 77.0386 -3.46
78.0099 C5H2O+ 1 78.01 -0.94
78.0464 C6H6+ 1 78.0464 -0.65
79.0179 C5H3O+ 1 79.0178 0.48
79.0542 C6H7+ 1 79.0542 -0.59
81.0334 C5H5O+ 1 81.0335 -0.78
83.0128 C4H3O2+ 1 83.0128 0.56
84.0205 C4H4O2+ 1 84.0206 -0.93
89.0386 C7H5+ 1 89.0386 -0.28
90.0464 C7H6+ 1 90.0464 -0.08
91.0179 C6H3O+ 1 91.0178 0.29
91.0543 C7H7+ 1 91.0542 0.28
92.0256 C6H4O+ 1 92.0257 -1.01
94.0413 C6H6O+ 1 94.0413 -0.04
95.0128 C5H3O2+ 1 95.0128 0.08
95.0491 C6H7O+ 1 95.0491 -0.17
96.0206 C5H4O2+ 1 96.0206 -0.22
97.0284 C5H5O2+ 1 97.0284 0.28
102.0464 C8H6+ 1 102.0464 0
103.0542 C8H7+ 1 103.0542 -0.11
104.062 C8H8+ 1 104.0621 -0.36
105.0335 C7H5O+ 1 105.0335 0.27
105.0699 C8H9+ 1 105.0699 -0.17
106.0413 C7H6O+ 1 106.0413 -0.56
107.0492 C7H7O+ 1 107.0491 0.13
108.0205 C6H4O2+ 1 108.0206 -0.6
108.057 C7H8O+ 1 108.057 0.59
109.0648 C7H9O+ 1 109.0648 -0.15
111.0076 C5H3O3+ 1 111.0077 -0.18
111.0441 C6H7O2+ 1 111.0441 0.22
115.0542 C9H7+ 1 115.0542 -0.14
116.062 C9H8+ 1 116.0621 -0.23
117.0334 C8H5O+ 1 117.0335 -0.38
117.0698 C9H9+ 1 117.0699 -0.59
118.0413 C8H6O+ 1 118.0413 -0.48
119.0491 C8H7O+ 1 119.0491 -0.7
121.0284 C7H5O2+ 1 121.0284 -0.42
121.0647 C8H9O+ 1 121.0648 -0.68
123.044 C7H7O2+ 1 123.0441 -0.53
124.0155 C6H4O3+ 1 124.0155 0
125.0237 C6H5O3+ 1 125.0233 3.09
126.0312 C6H6O3+ 1 126.0311 0.54
127.0541 C10H7+ 1 127.0542 -1.22
128.062 C10H8+ 1 128.0621 -0.65
129.0334 C9H5O+ 1 129.0335 -0.44
129.0698 C10H9+ 1 129.0699 -0.27
130.0414 C9H6O+ 1 130.0413 0.28
130.0777 C10H10+ 1 130.0777 -0.13
131.0492 C9H7O+ 1 131.0491 0.07
132.0569 C9H8O+ 1 132.057 -0.14
133.0647 C9H9O+ 1 133.0648 -0.58
134.0363 C8H6O2+ 1 134.0362 0.3
135.0439 C8H7O2+ 1 135.0441 -1.49
137.0232 C7H5O3+ 1 137.0233 -0.81
139.0541 C11H7+ 1 139.0542 -0.96
140.062 C11H8+ 1 140.0621 -0.28
141.0698 C11H9+ 1 141.0699 -0.59
143.0491 C10H7O+ 1 143.0491 -0.26
144.0569 C10H8O+ 1 144.057 -0.24
145.0285 C9H5O2+ 1 145.0284 0.58
145.0648 C10H9O+ 1 145.0648 -0.21
146.0724 C10H10O+ 1 146.0726 -1.23
147.0441 C9H7O2+ 1 147.0441 0.52
149.0233 C8H5O3+ 1 149.0233 -0.21
152.0104 C7H4O4+ 1 152.0104 0.12
152.0619 C12H8+ 1 152.0621 -0.72
153.0182 C7H5O4+ 1 153.0182 -0.25
155.0492 C11H7O+ 1 155.0491 0.12
156.0567 C11H8O+ 1 156.057 -1.92
157.0648 C11H9O+ 1 157.0648 -0.03
158.0362 C10H6O2+ 1 158.0362 -0.15
158.0726 C11H10O+ 1 158.0726 0.18
159.044 C10H7O2+ 1 159.0441 -0.22
159.0803 C11H11O+ 1 159.0804 -1.05
160.0518 C10H8O2+ 1 160.0519 -0.49
161.0601 C10H9O2+ 1 161.0597 2.38
163.0389 C9H7O3+ 1 163.039 -0.64
165.0696 C13H9+ 1 165.0699 -1.78
168.057 C12H8O+ 1 168.057 0.08
169.0647 C12H9O+ 1 169.0648 -0.36
170.021 C7H6O5+ 1 170.021 -0.04
171.044 C11H7O2+ 1 171.0441 -0.28
172.0519 C11H8O2+ 1 172.0519 0.18
173.0595 C11H9O2+ 1 173.0597 -1.05
175.039 C10H7O3+ 1 175.039 -0.09
176.0466 C10H8O3+ 1 176.0468 -0.85
179.0343 C9H7O4+ 1 179.0339 2.07
179.0491 C13H7O+ 1 179.0491 -0.47
181.0647 C13H9O+ 1 181.0648 -0.61
182.0358 C12H6O2+ 1 182.0362 -2.22
183.0441 C12H7O2+ 1 183.0441 0.23
183.0806 C13H11O+ 1 183.0804 0.6
184.0366 C8H8O5+ 1 184.0366 -0.02
184.0518 C12H8O2+ 1 184.0519 -0.34
185.0597 C12H9O2+ 1 185.0597 0.01
186.0676 C12H10O2+ 1 186.0675 0.11
187.0394 C11H7O3+ 1 187.039 2.21
188.0469 C11H8O3+ 1 188.0468 0.52
195.0441 C13H7O2+ 1 195.0441 0.37
196.0518 C13H8O2+ 1 196.0519 -0.31
197.0597 C13H9O2+ 1 197.0597 0.11
198.0671 C13H10O2+ 1 198.0675 -2.33
199.0389 C12H7O3+ 1 199.039 -0.57
200.0469 C12H8O3+ 1 200.0468 0.68
201.0545 C12H9O3+ 1 201.0546 -0.59
203.034 C11H7O4+ 1 203.0339 0.79
211.0387 C13H7O3+ 1 211.039 -1.1
211.0753 C14H11O2+ 1 211.0754 -0.2
212.047 C13H8O3+ 1 212.0468 1.09
213.0546 C13H9O3+ 1 213.0546 -0.31
214.0621 C13H10O3+ 1 214.0624 -1.5
216.0416 C12H8O4+ 1 216.0417 -0.61
224.0465 C14H8O3+ 1 224.0468 -1.44
225.0547 C14H9O3+ 1 225.0546 0.16
226.062 C14H10O3+ 1 226.0624 -2.04
227.0337 C13H7O4+ 1 227.0339 -0.76
228.041 C13H8O4+ 1 228.0417 -3.14
229.086 C14H13O3+ 1 229.0859 0.33
241.0495 C14H9O4+ 1 241.0495 -0.24
242.0573 C14H10O4+ 1 242.0574 -0.27
252.0416 C15H8O4+ 1 252.0417 -0.34
253.0494 C15H9O4+ 1 253.0495 -0.43
269.0444 C15H9O5+ 1 269.0444 -0.04
270.0525 C15H10O5+ 1 270.0523 0.83
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
50.0152 4950.9 5
52.0308 2713.5 2
53.0022 11032.7 11
53.0386 30199.7 32
55.0179 33523.8 35
63.0229 10545.1 11
65.0385 56305.7 59
66.01 6277.8 6
66.0463 74235.1 78
67.0178 82799.8 87
67.0542 12684.6 13
68.0256 46415.4 49
68.997 312841.3 331
69.0334 28354.7 30
71.0126 6248 6
76.0307 3386.5 3
77.0383 14158.3 15
78.0099 30268.7 32
78.0464 14878.3 15
79.0179 13184.8 13
79.0542 105938.6 112
81.0334 14699.2 15
83.0128 9671 10
84.0205 6201.7 6
89.0386 198192.3 210
90.0464 442552.9 469
91.0179 5112 5
91.0543 57294.8 60
92.0256 20821.3 22
94.0413 9114.3 9
95.0128 21862.5 23
95.0491 100432.3 106
96.0206 40215.6 42
97.0284 19881.6 21
102.0464 87303.9 92
103.0542 111478.8 118
104.062 9130.7 9
105.0335 19979.5 21
105.0699 25716.8 27
106.0413 3849.1 4
107.0492 12306.8 13
108.0205 8528.8 9
108.057 4649.2 4
109.0648 3571 3
111.0076 47466.1 50
111.0441 8901.9 9
115.0542 167499.9 177
116.062 30300.6 32
117.0334 74392 78
117.0698 30133.2 31
118.0413 315202.8 334
119.0491 21019.1 22
121.0284 85047 90
121.0647 36329.1 38
123.044 43203.2 45
124.0155 453809 481
125.0237 3721.8 3
126.0312 30176.7 32
127.0541 12065.1 12
128.062 65332.1 69
129.0334 6210.2 6
129.0698 80241.7 85
130.0414 42895.2 45
130.0777 9847 10
131.0492 73485.3 77
132.0569 22280.6 23
133.0647 67155.6 71
134.0363 8033.7 8
135.0439 15185.4 16
137.0232 19381.6 20
139.0541 61648.3 65
140.062 51434.4 54
141.0698 111958.3 118
143.0491 43436.6 46
144.0569 37970.7 40
145.0285 16494.5 17
145.0648 74526.8 79
146.0724 4431.4 4
147.0441 16067.8 17
149.0233 35750.5 37
152.0104 29726.1 31
152.0619 35555.2 37
153.0182 223179.9 236
155.0492 37839.8 40
156.0567 4503.1 4
157.0648 104762.5 111
158.0362 151944.7 161
158.0726 26352.8 27
159.044 20039.9 21
159.0803 5395 5
160.0518 18893.5 20
161.0601 6306.7 6
163.0389 6161.4 6
165.0696 3641.5 3
168.057 112426.2 119
169.0647 66967.3 71
170.021 96678.4 102
171.044 141330.1 149
172.0519 8941.2 9
173.0595 13218.4 14
175.039 10439 11
176.0466 10327.7 10
179.0343 5330.6 5
179.0491 9866.4 10
181.0647 9244.9 9
182.0358 2283.9 2
183.0441 22054.5 23
183.0806 4005.8 4
184.0366 7635.3 8
184.0518 45092.8 47
185.0597 237229 251
186.0676 49989.4 53
187.0394 10780 11
188.0469 7639.6 8
195.0441 15568.9 16
196.0518 18198.7 19
197.0597 170144.3 180
198.0671 2827.6 2
199.0389 28523.3 30
200.0469 16312.8 17
201.0545 9955 10
203.034 6441.4 6
211.0387 10236.1 10
211.0753 4653 4
212.047 4913.3 5
213.0546 941934.1 999
214.0621 33276.7 35
216.0416 52625.2 55
224.0465 15371.1 16
225.0547 51092.1 54
226.062 4627.9 4
227.0337 19842.9 21
228.041 2801.3 2
229.086 4768.9 5
241.0495 296101.8 314
242.0573 51164.1 54
252.0416 3768.3 3
253.0494 64558.7 68
269.0444 117621.9 124
270.0525 2920.7 3
//
