ACCESSION: MSBNK-LCSB-LU096003
RECORD_TITLE: Biochanin A; LC-ESI-QFT; MS2; CE: 45; 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 9197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9194
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7975860.4375
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: splash10-000i-0390000000-bde3aef8d841816f9ae2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0178 C4H3O+ 1 67.0178 -1.34
68.9969 C3HO2+ 1 68.9971 -2.38
79.0541 C6H7+ 1 79.0542 -0.98
103.0543 C8H7+ 1 103.0542 0.93
105.0699 C8H9+ 1 105.0699 0.04
107.0491 C7H7O+ 1 107.0491 -0.23
111.0076 C5H3O3+ 1 111.0077 -0.46
118.0413 C8H6O+ 1 118.0413 -0.35
119.0492 C8H7O+ 1 119.0491 0.78
121.0284 C7H5O2+ 1 121.0284 -0.04
123.044 C7H7O2+ 1 123.0441 -0.41
124.0155 C6H4O3+ 1 124.0155 -0.18
131.0492 C9H7O+ 1 131.0491 0.65
133.0647 C9H9O+ 1 133.0648 -0.35
135.0439 C8H7O2+ 1 135.0441 -1.03
139.039 C7H7O3+ 1 139.039 -0.1
145.065 C10H9O+ 1 145.0648 1.47
147.0441 C9H7O2+ 1 147.0441 0.2
149.0233 C8H5O3+ 1 149.0233 0.2
151.0389 C8H7O3+ 1 151.039 -0.16
152.0104 C7H4O4+ 1 152.0104 -0.28
153.0182 C7H5O4+ 1 153.0182 -0.25
158.0362 C10H6O2+ 1 158.0362 -0.44
159.0443 C10H7O2+ 1 159.0441 1.31
159.0803 C11H11O+ 1 159.0804 -1.14
161.0598 C10H9O2+ 1 161.0597 0.3
161.0959 C11H13O+ 1 161.0961 -1.17
163.0389 C9H7O3+ 1 163.039 -0.64
167.0338 C8H7O4+ 1 167.0339 -0.78
169.0646 C12H9O+ 1 169.0648 -0.91
170.0209 C7H6O5+ 1 170.021 -0.22
173.06 C11H9O2+ 1 173.0597 1.69
179.0339 C9H7O4+ 1 179.0339 0.02
183.0441 C12H7O2+ 1 183.0441 0.4
183.0805 C13H11O+ 1 183.0804 0.43
184.0367 C8H8O5+ 1 184.0366 0.23
186.0674 C12H10O2+ 1 186.0675 -0.46
187.0753 C12H11O2+ 1 187.0754 -0.2
192.0417 C10H8O4+ 1 192.0417 0.08
197.0595 C13H9O2+ 1 197.0597 -0.82
199.0757 C13H11O2+ 1 199.0754 1.61
200.0468 C12H8O3+ 1 200.0468 0.07
201.0547 C12H9O3+ 1 201.0546 0.25
201.0908 C13H13O2+ 1 201.091 -0.78
211.0751 C14H11O2+ 1 211.0754 -1.07
213.0546 C13H9O3+ 1 213.0546 -0.03
214.0626 C13H10O3+ 1 214.0624 0.5
215.0709 C13H11O3+ 1 215.0703 3.01
216.0413 C12H8O4+ 1 216.0417 -1.88
224.0469 C14H8O3+ 1 224.0468 0.61
225.0546 C14H9O3+ 1 225.0546 0.09
226.0624 C14H10O3+ 1 226.0624 -0.22
229.086 C14H13O3+ 1 229.0859 0.2
239.07 C15H11O3+ 1 239.0703 -1.28
241.049 C14H9O4+ 1 241.0495 -2.26
242.0573 C14H10O4+ 1 242.0574 -0.08
243.065 C14H11O4+ 1 243.0652 -0.88
252.0416 C15H8O4+ 1 252.0417 -0.34
253.0495 C15H9O4+ 1 253.0495 -0.01
254.056 C15H10O4+ 1 254.0574 -5.27
255.0651 C15H11O4+ 1 255.0652 -0.5
257.0808 C15H13O4+ 1 257.0808 0.02
261.0758 C14H13O5+ 1 261.0757 0.03
267.0646 C16H11O4+ 1 267.0652 -2.05
269.0444 C15H9O5+ 1 269.0444 -0.04
270.0522 C15H10O5+ 1 270.0523 -0.19
285.0757 C16H13O5+ 1 285.0757 -0.19
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
67.0178 7323.5 2
68.9969 12669.9 3
79.0541 4383.6 1
103.0543 11488 3
105.0699 22079 6
107.0491 46230.8 13
111.0076 7619.4 2
118.0413 92260.2 26
119.0492 9113.7 2
121.0284 11346.8 3
123.044 269202.2 77
124.0155 30899.5 8
131.0492 8704.7 2
133.0647 58796.9 16
135.0439 8988.5 2
139.039 28724.8 8
145.065 6328.5 1
147.0441 6349.6 1
149.0233 268998.2 77
151.0389 5040.3 1
152.0104 147247.4 42
153.0182 161004.5 46
158.0362 26801.3 7
159.0443 3829.7 1
159.0803 5590.7 1
161.0598 3955.9 1
161.0959 7065.8 2
163.0389 18927.2 5
167.0338 9465.9 2
169.0646 9504.3 2
170.0209 499814.9 143
173.06 11363.6 3
179.0339 92788.3 26
183.0441 6481 1
183.0805 9788 2
184.0367 39443.5 11
186.0674 4357.3 1
187.0753 10025 2
192.0417 6240.4 1
197.0595 29721.1 8
199.0757 7258.7 2
200.0468 3933.6 1
201.0547 27760.2 7
201.0908 10366.7 2
211.0751 7768 2
213.0546 47098.1 13
214.0626 19722.9 5
215.0709 13389.6 3
216.0413 3594.9 1
224.0469 4074.9 1
225.0546 11800.7 3
226.0624 7834.9 2
229.086 491048.8 141
239.07 7086.8 2
241.049 16889.1 4
242.0573 255200 73
243.065 4833.2 1
252.0416 64192.4 18
253.0495 346700.6 99
254.056 3834.8 1
255.0651 16393.8 4
257.0808 41368.4 11
261.0758 4059.2 1
267.0646 7224.3 2
269.0444 240361.9 69
270.0522 838810.7 241
285.0757 3470581 999
//
