ACCESSION: MSBNK-LCSB-LU062505
RECORD_TITLE: Oxyphenisatin; 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 625
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7982
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7981
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Oxyphenisatin
CH$NAME: Oxyphenisatine
CH$NAME: 3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H15NO3
CH$EXACT_MASS: 317.1052
CH$SMILES: OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
CH$LINK: CAS
125-13-3
CH$LINK: CHEBI
135358
CH$LINK: KEGG
D08326
CH$LINK: PUBCHEM
CID:31315
CH$LINK: INCHIKEY
SJDACOMXKWHBOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29053
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 15.339 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 318.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4059087.1875
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: splash10-00kb-0910000000-7f2a735825e53f3387d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.15
55.0178 C3H3O+ 1 55.0178 -0.86
65.0385 C5H5+ 1 65.0386 -0.61
68.9971 C3HO2+ 1 68.9971 0.24
79.0179 C5H3O+ 1 79.0178 0.29
91.0542 C7H7+ 1 91.0542 -0.49
95.0492 C6H7O+ 1 95.0491 0.26
105.0336 C7H5O+ 1 105.0335 0.8
115.0543 C9H7+ 1 115.0542 0.91
121.0285 C7H5O2+ 1 121.0284 0.96
128.0623 C10H8+ 1 128.0621 1.85
129.0701 C10H9+ 1 129.0699 1.63
130.0287 C8H4NO+ 1 130.0287 -0.39
130.0401 C9H6O+ 1 130.0413 -9.33
130.0652 C9H8N+ 1 130.0651 0.25
140.0497 C10H6N+ 1 140.0495 1.83
140.0621 C11H8+ 1 140.0621 0.61
141.0699 C11H9+ 1 141.0699 0.09
142.0651 C10H8N+ 1 142.0651 -0.09
144.0446 C9H6NO+ 1 144.0444 1.49
145.0651 C10H9O+ 1 145.0648 2.01
151.0543 C12H7+ 1 151.0542 0.45
152.062 C12H8+ 1 152.0621 -0.63
153.0575 C11H7N+ 1 153.0573 1.6
153.0698 C12H9+ 1 153.0699 -0.41
154.0653 C11H8N+ 1 154.0651 1.42
155.0493 C11H7O+ 1 155.0491 1.17
155.073 C11H9N+ 1 155.073 0.05
159.0812 C11H11O+ 1 159.0804 4.49
166.0656 C12H8N+ 1 166.0651 2.64
167.0731 C12H9N+ 1 167.073 0.72
168.0809 C12H10N+ 1 168.0808 0.46
169.0649 C12H9O+ 1 169.0648 0.51
170.0602 C11H8NO+ 1 170.06 0.99
177.0573 C13H7N+ 1 177.0573 -0.03
178.0652 C13H8N+ 1 178.0651 0.33
179.0734 C13H9N+ 1 179.073 2.3
180.0571 C13H8O+ 1 180.057 0.47
180.081 C13H10N+ 1 180.0808 1.29
181.0652 C13H9O+ 1 181.0648 2.34
181.0839 C10H13O3+ 1 181.0859 -11.37
183.0681 C12H9NO+ 1 183.0679 1.45
184.0516 C12H8O2+ 1 184.0519 -1.49
194.0599 C13H8NO+ 1 194.06 -0.62
194.0966 C14H12N+ 2 194.0964 0.91
195.0677 C13H9NO+ 1 195.0679 -0.91
195.1 C11H15O3+ 1 195.1016 -7.86
196.0758 C13H10NO+ 1 196.0757 0.68
197.0598 C13H9O2+ 1 197.0597 0.73
206.0603 C14H8NO+ 1 206.06 1.33
207.0679 C14H9NO+ 1 207.0679 0.24
209.0833 C14H11NO+ 1 209.0835 -1.09
210.1139 C11H16NO3+ 1 210.1125 6.73
211.0633 C13H9NO2+ 1 211.0628 2.41
223.0629 C14H9NO2+ 1 223.0628 0.75
224.0707 C14H10NO2+ 1 224.0706 0.22
227.0578 C13H9NO3+ 1 227.0577 0.27
228.0422 C16H6NO+ 1 228.0444 -9.62
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0386 3231.1 4
55.0178 7805.8 10
65.0385 7076.3 9
68.9971 21160.2 29
79.0179 4230.7 5
91.0542 2392.6 3
95.0492 6091.2 8
105.0336 2207.6 3
115.0543 22031.5 30
121.0285 1931.2 2
128.0623 4802.5 6
129.0701 4965.1 6
130.0287 6389.3 8
130.0401 3715.3 5
130.0652 8201.1 11
140.0497 3486.6 4
140.0621 2095.3 2
141.0699 138609.2 191
142.0651 6447.7 8
144.0446 5016.1 6
145.0651 2454.4 3
151.0543 6814.8 9
152.062 17425.5 24
153.0575 12633.9 17
153.0698 14329.6 19
154.0653 23064.8 31
155.0493 5443.5 7
155.073 18830.2 26
159.0812 2942 4
166.0656 3387.1 4
167.0731 296199.3 409
168.0809 312991.6 432
169.0649 159706.2 220
170.0602 7534.1 10
177.0573 24769.1 34
178.0652 90184.8 124
179.0734 8564.5 11
180.0571 3203.3 4
180.081 9517.6 13
181.0652 3653.4 5
181.0839 3489.1 4
183.0681 2760.4 3
184.0516 3086.8 4
194.0599 2454.4 3
194.0966 8121.8 11
195.0677 19783 27
195.1 10046.2 13
196.0758 722245.5 999
197.0598 124114.3 171
206.0603 5442.6 7
207.0679 55321.4 76
209.0833 8046.1 11
210.1139 3404.8 4
211.0633 5590 7
223.0629 82736.8 114
224.0707 130418.7 180
227.0578 4509.9 6
228.0422 3772 5
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