ACCESSION: MSBNK-LCSB-LU096004
RECORD_TITLE: Biochanin A; 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 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 9188
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9183
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 7476472.96875
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: splash10-0fkc-0890000000-f2c7da3976a2714251f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.65
65.0385 C5H5+ 1 65.0386 -1.41
66.0463 C5H6+ 1 66.0464 -0.92
67.0178 C4H3O+ 1 67.0178 -1.34
67.0542 C5H7+ 1 67.0542 -0.33
68.0255 C4H4O+ 1 68.0257 -2.1
68.997 C3HO2+ 1 68.9971 -1.27
78.0099 C5H2O+ 1 78.01 -2.01
79.0541 C6H7+ 1 79.0542 -0.98
81.0335 C5H5O+ 1 81.0335 -0.5
84.0205 C4H4O2+ 1 84.0206 -1.38
89.0383 C7H5+ 1 89.0386 -2.77
90.0464 C7H6+ 1 90.0464 -0.51
91.0541 C7H7+ 1 91.0542 -1.31
95.0127 C5H3O2+ 1 95.0128 -0.25
95.0492 C6H7O+ 1 95.0491 0.31
96.0205 C5H4O2+ 1 96.0206 -1.17
97.0284 C5H5O2+ 1 97.0284 -0.19
103.0542 C8H7+ 1 103.0542 -0.48
105.0335 C7H5O+ 1 105.0335 -0.02
105.0699 C8H9+ 1 105.0699 0.12
107.0491 C7H7O+ 1 107.0491 -0.44
108.0573 C7H8O+ 1 108.057 2.99
109.0645 C7H9O+ 1 109.0648 -2.8
111.0076 C5H3O3+ 1 111.0077 -1.01
111.044 C6H7O2+ 1 111.0441 -0.67
115.0542 C9H7+ 1 115.0542 0.06
117.0336 C8H5O+ 1 117.0335 0.66
117.07 C9H9+ 1 117.0699 1.37
118.0413 C8H6O+ 1 118.0413 -0.54
119.0491 C8H7O+ 1 119.0491 -0.38
121.0283 C7H5O2+ 1 121.0284 -0.55
121.0647 C8H9O+ 1 121.0648 -0.74
123.044 C7H7O2+ 1 123.0441 -0.47
124.0155 C6H4O3+ 1 124.0155 -0.06
126.0307 C6H6O3+ 1 126.0311 -3.21
128.062 C10H8+ 1 128.0621 -0.77
129.0696 C10H9+ 1 129.0699 -1.93
130.0414 C9H6O+ 1 130.0413 0.4
131.0492 C9H7O+ 1 131.0491 0.07
132.0206 C8H4O2+ 1 132.0206 -0.08
132.057 C9H8O+ 1 132.057 0.55
133.0647 C9H9O+ 1 133.0648 -0.35
135.0441 C8H7O2+ 1 135.0441 -0.02
137.0233 C7H5O3+ 1 137.0233 -0.25
139.039 C7H7O3+ 1 139.039 -0.1
140.0619 C11H8+ 1 140.0621 -1.37
141.0699 C11H9+ 1 141.0699 0.28
144.0572 C10H8O+ 1 144.057 1.57
145.0285 C9H5O2+ 1 145.0284 0.37
145.0648 C10H9O+ 1 145.0648 -0.11
146.0726 C10H10O+ 1 146.0726 -0.4
147.0439 C9H7O2+ 1 147.0441 -0.83
148.0518 C9H8O2+ 1 148.0519 -0.29
149.0233 C8H5O3+ 1 149.0233 -0.11
151.0391 C8H7O3+ 1 151.039 0.75
152.0104 C7H4O4+ 1 152.0104 -0.28
153.0182 C7H5O4+ 1 153.0182 -0.45
155.0489 C11H7O+ 1 155.0491 -1.66
156.0567 C11H8O+ 1 156.057 -1.62
157.0646 C11H9O+ 1 157.0648 -1.2
158.0362 C10H6O2+ 1 158.0362 -0.25
158.0725 C11H10O+ 1 158.0726 -0.5
159.0435 C10H7O2+ 1 159.0441 -3.29
159.0804 C11H11O+ 1 159.0804 -0.18
160.0519 C10H8O2+ 1 160.0519 0.37
161.0595 C10H9O2+ 1 161.0597 -1.03
161.0958 C11H13O+ 1 161.0961 -1.65
163.0388 C9H7O3+ 1 163.039 -0.83
165.0701 C13H9+ 1 165.0699 1.18
167.0339 C8H7O4+ 1 167.0339 -0.05
168.0569 C12H8O+ 1 168.057 -0.56
169.0648 C12H9O+ 1 169.0648 0.18
170.0209 C7H6O5+ 1 170.021 -0.4
171.0437 C11H7O2+ 1 171.0441 -2.07
171.0802 C12H11O+ 1 171.0804 -1.4
172.0518 C11H8O2+ 1 172.0519 -0.62
173.0597 C11H9O2+ 1 173.0597 -0.08
173.0958 C12H13O+ 1 173.0961 -1.62
175.0387 C10H7O3+ 1 175.039 -1.31
176.0466 C10H8O3+ 1 176.0468 -0.94
179.0339 C9H7O4+ 1 179.0339 -0.15
181.0646 C13H9O+ 1 181.0648 -1.28
183.0443 C12H7O2+ 1 183.0441 1.15
183.0804 C13H11O+ 1 183.0804 -0.15
184.0366 C8H8O5+ 1 184.0366 -0.1
184.0507 C12H8O2+ 1 184.0519 -6.47
185.0597 C12H9O2+ 1 185.0597 0.18
186.0308 C11H6O3+ 1 186.0311 -1.98
186.0675 C12H10O2+ 1 186.0675 -0.38
187.0752 C12H11O2+ 1 187.0754 -0.77
192.041 C10H8O4+ 1 192.0417 -3.58
196.0519 C13H8O2+ 1 196.0519 -0.15
197.0597 C13H9O2+ 1 197.0597 -0.13
198.0674 C13H10O2+ 1 198.0675 -0.48
199.0754 C13H11O2+ 1 199.0754 0.39
200.0467 C12H8O3+ 1 200.0468 -0.54
201.0547 C12H9O3+ 1 201.0546 0.48
201.0909 C13H13O2+ 1 201.091 -0.63
210.0313 C13H6O3+ 1 210.0311 0.83
211.0387 C13H7O3+ 1 211.039 -1.17
211.0754 C14H11O2+ 1 211.0754 0.24
212.0473 C13H8O3+ 1 212.0468 2.61
213.0546 C13H9O3+ 1 213.0546 -0.31
214.0624 C13H10O3+ 1 214.0624 -0.07
215.0699 C13H11O3+ 1 215.0703 -1.67
216.0415 C12H8O4+ 1 216.0417 -0.82
224.0466 C14H8O3+ 1 224.0468 -1.03
225.0545 C14H9O3+ 1 225.0546 -0.39
226.0625 C14H10O3+ 1 226.0624 0.18
227.0336 C13H7O4+ 1 227.0339 -1.1
228.0422 C13H8O4+ 1 228.0417 2.28
229.0859 C14H13O3+ 1 229.0859 -0.14
239.0698 C15H11O3+ 1 239.0703 -1.99
241.0495 C14H9O4+ 1 241.0495 -0.05
242.0572 C14H10O4+ 1 242.0574 -0.46
243.0648 C14H11O4+ 1 243.0652 -1.69
252.0417 C15H8O4+ 1 252.0417 -0.09
253.0495 C15H9O4+ 1 253.0495 -0.31
254.0571 C15H10O4+ 1 254.0574 -1.19
255.0648 C15H11O4+ 1 255.0652 -1.52
257.081 C15H13O4+ 1 257.0808 0.5
261.0759 C14H13O5+ 1 261.0757 0.5
267.0646 C16H11O4+ 1 267.0652 -2.05
269.0444 C15H9O5+ 1 269.0444 -0.26
270.0521 C15H10O5+ 1 270.0523 -0.53
285.0756 C16H13O5+ 1 285.0757 -0.41
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
55.0178 6415.8 8
65.0385 8477.5 10
66.0463 4215.6 5
67.0178 27615.9 35
67.0542 2736.5 3
68.0255 3714.2 4
68.997 72992.1 93
78.0099 4786.5 6
79.0541 35877.2 45
81.0335 4050.1 5
84.0205 5454.1 6
89.0383 2920.9 3
90.0464 29310.6 37
91.0541 14768.4 18
95.0127 24052.3 30
95.0492 20391.1 26
96.0205 4333.6 5
97.0284 3144.7 4
103.0542 43059.2 54
105.0335 4763.6 6
105.0699 62545.8 79
107.0491 44560.2 56
108.0573 3388.1 4
109.0645 3353.6 4
111.0076 40639.9 51
111.044 6825.6 8
115.0542 8925.8 11
117.0336 6443.1 8
117.07 2752.5 3
118.0413 300112.5 382
119.0491 23239.6 29
121.0283 55718.4 71
121.0647 22454.6 28
123.044 277215.5 353
124.0155 297407.1 379
126.0307 5080.5 6
128.062 4535.7 5
129.0696 8259.6 10
130.0414 7557.4 9
131.0492 23778.3 30
132.0206 14073.8 17
132.057 16004.3 20
133.0647 163002.8 207
135.0441 18992.3 24
137.0233 4952.2 6
139.039 25244.3 32
140.0619 2594.4 3
141.0699 30689.4 39
144.0572 16463.3 21
145.0285 10395.8 13
145.0648 39841.1 50
146.0726 9745 12
147.0439 6581.2 8
148.0518 3086.1 3
149.0233 341940.8 436
151.0391 6320.7 8
152.0104 221636.7 282
153.0182 333132.7 425
155.0489 8609.2 10
156.0567 3790.3 4
157.0646 7064.8 9
158.0362 261083.5 333
158.0725 20900.8 26
159.0435 10907.2 13
159.0804 14072.7 17
160.0519 5778.7 7
161.0595 21234 27
161.0958 22717.1 28
163.0388 21600 27
165.0701 4484.3 5
167.0339 13591.1 17
168.0569 28629.5 36
169.0648 37795.5 48
170.0209 690560.8 881
171.0437 8605.1 10
171.0802 4784.9 6
172.0518 20146.8 25
173.0597 28242.1 36
173.0958 4931.1 6
175.0387 4592.7 5
176.0466 10997.4 14
179.0339 84651.4 107
181.0646 10661.2 13
183.0443 21854.8 27
183.0804 24482.5 31
184.0366 48463.7 61
184.0507 13014 16
185.0597 29037.2 37
186.0308 4298.1 5
186.0675 63743.1 81
187.0752 19264.7 24
192.041 4710.1 6
196.0519 24273.2 30
197.0597 156233.5 199
198.0674 20378.2 25
199.0754 9209.7 11
200.0467 18408.1 23
201.0547 28102 35
201.0909 15293.8 19
210.0313 4629.4 5
211.0387 13137.4 16
211.0754 17542.5 22
212.0473 12391.9 15
213.0546 559953.7 714
214.0624 106220.6 135
215.0699 5578.5 7
216.0415 24593.1 31
224.0466 17734.7 22
225.0545 67860.7 86
226.0625 18883.7 24
227.0336 6397.7 8
228.0422 5468.2 6
229.0859 377948.1 482
239.0698 9408.5 12
241.0495 190607 243
242.0572 783052.4 999
243.0648 4045.8 5
252.0417 72197.7 92
253.0495 423006.6 539
254.0571 3293.7 4
255.0648 6407.1 8
257.081 11354.7 14
261.0759 3626.3 4
267.0646 6533.7 8
269.0444 557969.4 711
270.0521 529099 675
285.0756 467677.9 596
//
