ACCESSION: MSBNK-LCSB-LU096005
RECORD_TITLE: Biochanin A; 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 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 9187
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9186
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 7611931.375
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: splash10-044l-1950000000-b6e9dd11470884713960
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.9
52.0308 C4H4+ 1 52.0308 1.38
53.0023 C3HO+ 1 53.0022 2.98
53.0386 C4H5+ 1 53.0386 1.24
55.0179 C3H3O+ 1 55.0178 0.73
63.023 C5H3+ 1 63.0229 1.81
65.0385 C5H5+ 1 65.0386 -0.82
66.01 C4H2O+ 1 66.01 0.36
66.0463 C5H6+ 1 66.0464 -0.92
67.0178 C4H3O+ 1 67.0178 -1
67.0541 C5H7+ 1 67.0542 -1.92
68.0256 C4H4O+ 1 68.0257 -1.31
68.997 C3HO2+ 1 68.9971 -0.94
69.0334 C4H5O+ 1 69.0335 -1.28
71.0127 C3H3O2+ 1 71.0128 -1.31
76.0307 C6H4+ 1 76.0308 -0.43
77.0386 C6H5+ 1 77.0386 0.5
78.01 C5H2O+ 1 78.01 0.43
78.0464 C6H6+ 1 78.0464 0.32
79.0179 C5H3O+ 1 79.0178 1.25
79.0542 C6H7+ 1 79.0542 -0.49
81.0335 C5H5O+ 1 81.0335 -0.41
83.0127 C4H3O2+ 1 83.0128 -1.01
84.0207 C4H4O2+ 1 84.0206 0.89
89.0385 C7H5+ 1 89.0386 -0.54
90.0464 C7H6+ 1 90.0464 0.17
91.0177 C6H3O+ 1 91.0178 -1.3
91.0542 C7H7+ 1 91.0542 -0.14
92.0257 C6H4O+ 1 92.0257 0.73
94.0413 C6H6O+ 1 94.0413 0.12
95.0127 C5H3O2+ 1 95.0128 -0.25
95.0492 C6H7O+ 1 95.0491 0.15
96.0206 C5H4O2+ 1 96.0206 -0.22
97.0284 C5H5O2+ 1 97.0284 0.36
102.0464 C8H6+ 1 102.0464 -0.07
103.0542 C8H7+ 1 103.0542 -0.18
104.0622 C8H8+ 1 104.0621 1.25
105.0334 C7H5O+ 1 105.0335 -0.46
105.0699 C8H9+ 1 105.0699 0.26
106.0412 C7H6O+ 1 106.0413 -1.28
107.0491 C7H7O+ 1 107.0491 -0.01
108.0207 C6H4O2+ 1 108.0206 1.23
108.0569 C7H8O+ 1 108.057 -0.19
109.065 C7H9O+ 1 109.0648 1.88
111.0077 C5H3O3+ 1 111.0077 -0.05
111.0441 C6H7O2+ 1 111.0441 0.84
115.0542 C9H7+ 1 115.0542 0.06
116.062 C9H8+ 1 116.0621 -0.17
117.0334 C8H5O+ 1 117.0335 -0.38
117.07 C9H9+ 1 117.0699 1.24
118.0413 C8H6O+ 1 118.0413 -0.03
119.0492 C8H7O+ 1 119.0491 0.71
121.0284 C7H5O2+ 1 121.0284 -0.04
121.0649 C8H9O+ 1 121.0648 0.58
123.0441 C7H7O2+ 1 123.0441 -0.04
124.0155 C6H4O3+ 1 124.0155 0.31
125.0234 C6H5O3+ 1 125.0233 0.71
126.0311 C6H6O3+ 1 126.0311 0
127.0543 C10H7+ 1 127.0542 0.4
128.0621 C10H8+ 1 128.0621 0.18
129.0337 C9H5O+ 1 129.0335 1.8
129.0698 C10H9+ 1 129.0699 -0.51
130.0414 C9H6O+ 1 130.0413 0.64
130.0778 C10H10+ 1 130.0777 0.81
131.0491 C9H7O+ 1 131.0491 -0.16
132.0207 C8H4O2+ 1 132.0206 0.85
132.057 C9H8O+ 1 132.057 0.55
133.0648 C9H9O+ 1 133.0648 -0.12
134.0364 C8H6O2+ 1 134.0362 1.33
135.044 C8H7O2+ 1 135.0441 -0.36
137.0232 C7H5O3+ 1 137.0233 -1.03
139.0389 C7H7O3+ 1 139.039 -0.65
139.0543 C11H7+ 1 139.0542 0.8
140.062 C11H8+ 1 140.0621 -0.17
141.0698 C11H9+ 1 141.0699 -0.26
143.0491 C10H7O+ 1 143.0491 -0.05
144.057 C10H8O+ 1 144.057 0.51
145.0286 C9H5O2+ 1 145.0284 1
145.0649 C10H9O+ 1 145.0648 0.52
146.0726 C10H10O+ 1 146.0726 0.02
147.0443 C9H7O2+ 1 147.0441 1.45
148.0521 C9H8O2+ 1 148.0519 1.26
149.0234 C8H5O3+ 1 149.0233 0.4
151.0394 C8H7O3+ 1 151.039 2.97
152.0104 C7H4O4+ 1 152.0104 0.22
152.062 C12H8+ 1 152.0621 -0.02
153.0182 C7H5O4+ 1 153.0182 0.05
155.0492 C11H7O+ 1 155.0491 0.61
156.0571 C11H8O+ 1 156.057 1.02
157.0648 C11H9O+ 1 157.0648 0.16
158.0363 C10H6O2+ 1 158.0362 0.23
158.0725 C11H10O+ 1 158.0726 -0.5
159.0441 C10H7O2+ 1 159.0441 0.16
159.0805 C11H11O+ 1 159.0804 0.2
160.0518 C10H8O2+ 1 160.0519 -0.2
161.0599 C10H9O2+ 1 161.0597 1.06
161.0962 C11H13O+ 1 161.0961 0.53
163.0388 C9H7O3+ 1 163.039 -1.01
165.0704 C13H9+ 1 165.0699 3.12
167.0338 C8H7O4+ 1 167.0339 -0.69
168.057 C12H8O+ 1 168.057 0.08
169.0649 C12H9O+ 1 169.0648 0.45
170.021 C7H6O5+ 1 170.021 0.14
171.0441 C11H7O2+ 1 171.0441 0.34
171.0807 C12H11O+ 1 171.0804 1.63
172.052 C11H8O2+ 1 172.0519 0.44
173.0598 C11H9O2+ 1 173.0597 0.45
173.096 C12H13O+ 1 173.0961 -0.48
175.0391 C10H7O3+ 1 175.039 0.52
176.0469 C10H8O3+ 1 176.0468 0.45
179.0338 C9H7O4+ 1 179.0339 -0.57
179.0491 C13H7O+ 1 179.0491 0.04
181.0648 C13H9O+ 1 181.0648 -0.1
182.0363 C12H6O2+ 1 182.0362 0.47
183.0442 C12H7O2+ 1 183.0441 0.56
183.0804 C13H11O+ 1 183.0804 -0.15
184.037 C8H8O5+ 1 184.0366 1.89
184.0518 C12H8O2+ 1 184.0519 -0.67
185.0598 C12H9O2+ 1 185.0597 0.42
186.0315 C11H6O3+ 1 186.0311 1.88
186.0676 C12H10O2+ 1 186.0675 0.36
187.0389 C11H7O3+ 1 187.039 -0.24
187.0754 C12H11O2+ 1 187.0754 0.13
188.0468 C11H8O3+ 1 188.0468 0.03
195.0448 C13H7O2+ 1 195.0441 3.81
196.0521 C13H8O2+ 1 196.0519 1.09
197.0598 C13H9O2+ 1 197.0597 0.42
198.0679 C13H10O2+ 1 198.0675 1.83
199.0389 C12H7O3+ 1 199.039 -0.49
199.0754 C13H11O2+ 1 199.0754 0.16
200.0467 C12H8O3+ 1 200.0468 -0.39
201.0544 C12H9O3+ 1 201.0546 -0.89
201.0908 C13H13O2+ 1 201.091 -1.01
203.034 C11H7O4+ 1 203.0339 0.64
210.0312 C13H6O3+ 1 210.0311 0.47
211.0393 C13H7O3+ 1 211.039 1.79
211.0755 C14H11O2+ 1 211.0754 0.89
212.0469 C13H8O3+ 1 212.0468 0.45
213.0546 C13H9O3+ 1 213.0546 0.12
214.0625 C13H10O3+ 1 214.0624 0.21
216.0417 C12H8O4+ 1 216.0417 0.03
224.0466 C14H8O3+ 1 224.0468 -0.76
225.0546 C14H9O3+ 1 225.0546 0.02
226.0625 C14H10O3+ 1 226.0624 0.18
227.0338 C13H7O4+ 1 227.0339 -0.49
228.0417 C13H8O4+ 1 228.0417 0.01
229.086 C14H13O3+ 1 229.0859 0.2
241.0495 C14H9O4+ 1 241.0495 0.02
242.0573 C14H10O4+ 1 242.0574 -0.15
252.042 C15H8O4+ 1 252.0417 1.3
253.0495 C15H9O4+ 1 253.0495 -0.07
269.0445 C15H9O5+ 1 269.0444 0.19
270.0522 C15H10O5+ 1 270.0523 -0.3
285.0758 C16H13O5+ 1 285.0757 0.34
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
50.0152 2844.8 2
52.0308 2725.8 2
53.0023 3382.5 3
53.0386 17878.4 16
55.0179 22182.6 20
63.023 2809.5 2
65.0385 27438.4 25
66.01 3726.3 3
66.0463 35047.1 32
67.0178 60877.8 56
67.0541 11407.3 10
68.0256 19889.3 18
68.997 166615.9 155
69.0334 18116.1 16
71.0127 5190.6 4
76.0307 2899.2 2
77.0386 6677.7 6
78.01 7416 6
78.0464 8103.5 7
79.0179 6792.6 6
79.0542 97843.4 91
81.0335 7959.9 7
83.0127 5131.5 4
84.0207 5486.8 5
89.0385 48800.8 45
90.0464 195462.4 182
91.0177 4094 3
91.0542 30893.7 28
92.0257 9108.4 8
94.0413 6065 5
95.0127 32257.2 30
95.0492 56247.7 52
96.0206 27909.5 26
97.0284 9381.2 8
102.0464 24236.1 22
103.0542 93009.4 86
104.0622 4662.4 4
105.0334 11045.9 10
105.0699 52990.4 49
106.0412 3841.3 3
107.0491 23576.3 21
108.0207 4026.7 3
108.0569 5510.6 5
109.065 3434.2 3
111.0077 61521.6 57
111.0441 5799.2 5
115.0542 53155.6 49
116.062 13148 12
117.0334 47337.4 44
117.07 17273.8 16
118.0413 378282.6 352
119.0492 19036.1 17
121.0284 96502.5 90
121.0649 49638 46
123.0441 135410.3 126
124.0155 516390.8 481
125.0234 2717.7 2
126.0311 16193.5 15
127.0543 4084.2 3
128.0621 19043.1 17
129.0337 3680.7 3
129.0698 28840.5 26
130.0414 28243.9 26
130.0778 9203.3 8
131.0491 51429.5 47
132.0207 8536.7 7
132.057 26606.3 24
133.0648 145445.4 135
134.0364 7673.7 7
135.044 18559.6 17
137.0232 8076.1 7
139.0389 6906.9 6
139.0543 10949.8 10
140.062 24619.8 22
141.0698 78756 73
143.0491 11253.6 10
144.057 38985.8 36
145.0286 14070.2 13
145.0649 71197 66
146.0726 6526.1 6
147.0443 10180.1 9
148.0521 3353.1 3
149.0234 142785.3 133
151.0394 2449.6 2
152.0104 99110.9 92
152.062 22624.5 21
153.0182 337888.2 315
155.0492 24121.2 22
156.0571 7038.6 6
157.0648 37558.9 35
158.0363 319309.1 297
158.0725 37386.6 34
159.0441 23560.6 21
159.0805 14181.5 13
160.0518 9813.9 9
161.0599 14507.1 13
161.0962 5129.6 4
163.0388 12774.4 11
165.0704 4584.7 4
167.0338 4517.3 4
168.057 106131.2 98
169.0649 66898.7 62
170.021 294961.5 275
171.0441 52246.1 48
171.0807 5092.6 4
172.052 24737.2 23
173.0598 23184.4 21
173.096 3505.3 3
175.0391 8336.2 7
176.0469 16335.9 15
179.0338 25502.9 23
179.0491 4657.1 4
181.0648 12127.9 11
182.0363 3062.1 2
183.0442 27187.1 25
183.0804 19157.8 17
184.037 18232.2 17
184.0518 34260.8 31
185.0598 141660.3 132
186.0315 5696.3 5
186.0676 99217.4 92
187.0389 5468.4 5
187.0754 9273.4 8
188.0468 5845.4 5
195.0448 4919.9 4
196.0521 34215.9 31
197.0598 213383 199
198.0679 14825.5 13
199.0389 15218.4 14
199.0754 3925.9 3
200.0467 33375 31
201.0544 13837 12
201.0908 5115.4 4
203.034 5703.9 5
210.0312 3075.1 2
211.0393 13783 12
211.0755 10168.1 9
212.0469 18850.5 17
213.0546 1071010.9 999
214.0625 106514.9 99
216.0417 64563.8 60
224.0466 32833.1 30
225.0546 91642.8 85
226.0625 13316.7 12
227.0338 16325.6 15
228.0417 7958.7 7
229.086 82159.4 76
241.0495 361953.6 337
242.0573 317306.5 295
252.042 20827.1 19
253.0495 188843.8 176
269.0445 343357.2 320
270.0522 63521.9 59
285.0758 22297.5 20
//
