ACCESSION: MSBNK-UFZ-WANA049625AF82PH
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.05282342
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS
152-95-4
CH$LINK: CHEBI
28088
CH$LINK: KEGG
C06563
CH$LINK: LIPIDMAPS
LMPK12050218
CH$LINK: PUBCHEM
CID:5280961
CH$LINK: INCHIKEY
TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444448
CH$LINK: COMPTOX
DTXSID5022308
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min
MS$FOCUSED_ION: BASE_PEAK 192.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5535766
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0006-5900000000-654e00c6a7a2352e9d4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.9
67.0179 C4H3O+ 1 67.0178 1.41
68.9972 C3HO2+ 1 68.9971 1.93
69.0337 C4H5O+ 1 69.0335 3.47
81.0338 C5H5O+ 1 81.0335 4.31
91.0546 C7H7+ 1 91.0542 3.87
95.0129 C5H3O2+ 1 95.0128 1.53
103.0546 C8H7+ 1 103.0542 3.33
107.0496 C7H7O+ 1 107.0491 3.92
109.0286 C6H5O2+ 1 109.0284 2.03
115.0547 C9H7+ 1 115.0542 4.31
117.0701 C9H9+ 1 117.0699 1.5
118.0415 C8H6O+ 1 118.0413 1.49
119.0496 C8H7O+ 1 119.0491 3.78
121.0288 C7H5O2+ 1 121.0284 3.54
128.0624 C10H8+ 1 128.0621 2.65
129.0704 C10H9+ 1 129.0699 3.82
131.0495 C9H7O+ 1 131.0491 3.01
135.0443 C8H7O2+ 1 135.0441 2.1
141.0704 C11H9+ 1 141.0699 3.68
145.029 C9H5O2+ 1 145.0284 4.31
149.0237 C8H5O3+ 1 149.0233 2.61
150.0318 C8H6O3+ 1 150.0311 4.12
152.0624 C12H8+ 1 152.0621 2.36
153.0188 C7H5O4+ 1 153.0182 3.77
155.0495 C11H7O+ 1 155.0491 2.24
159.0445 C10H7O2+ 1 159.0441 2.79
168.0578 C12H8O+ 1 168.057 4.89
169.0654 C12H9O+ 1 169.0648 3.87
173.0603 C11H9O2+ 1 173.0597 3.31
183.0445 C12H7O2+ 1 183.0441 2.23
185.0603 C12H9O2+ 1 185.0597 3.04
187.0759 C12H11O2+ 1 187.0754 2.85
197.0602 C13H9O2+ 1 197.0597 2.44
215.0707 C13H11O3+ 1 215.0703 2.12
225.0544 C14H9O3+ 1 225.0546 -1.1
243.0659 C14H11O4+ 1 243.0652 3.13
253.0508 C15H9O4+ 1 253.0495 4.96
271.0599 C15H11O5+ 1 271.0601 -0.57
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
65.0387 6565.2 91
67.0179 4328.6 60
68.9972 9223.7 129
69.0337 2111.3 29
81.0338 1815.4 25
91.0546 71375.1 999
95.0129 2116.7 29
103.0546 3571.4 49
107.0496 6248.9 87
109.0286 1425 19
115.0547 9360.1 131
117.0701 1860.9 26
118.0415 1044.7 14
119.0496 13053.3 182
121.0288 6489 90
128.0624 2138.2 29
129.0704 1264.4 17
131.0495 3348 46
135.0443 1778.8 24
141.0704 17453.1 244
145.029 3473.2 48
149.0237 4770.8 66
150.0318 1521.3 21
152.0624 1422.5 19
153.0188 40842.8 571
155.0495 2946.4 41
159.0445 3034.7 42
168.0578 2433.3 34
169.0654 10345.8 144
173.0603 2302.5 32
183.0445 1452.6 20
185.0603 1312.3 18
187.0759 1601.8 22
197.0602 10006.7 140
215.0707 4974.8 69
225.0544 1475.8 20
243.0659 1666.4 23
253.0508 1449.7 20
271.0599 1042.6 14
//
