ACCESSION: MSBNK-LCSB-LU062506
RECORD_TITLE: Oxyphenisatin; LC-ESI-QFT; MS2; CE: 90; 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 7947
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7945
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3871368.75
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: splash10-014i-0900000000-778875be31c57956978f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
55.0178 C3H3O+ 1 55.0178 -0.72
65.0385 C5H5+ 1 65.0386 -1.08
68.9971 C3HO2+ 1 68.9971 -0.75
79.0177 C5H3O+ 1 79.0178 -1.74
91.0541 C7H7+ 1 91.0542 -0.91
95.0491 C6H7O+ 1 95.0491 -0.14
105.0338 C7H5O+ 1 105.0335 2.62
115.0542 C9H7+ 1 115.0542 -0.01
121.0283 C7H5O2+ 1 121.0284 -0.81
128.062 C10H8+ 1 128.0621 -0.65
129.0698 C10H9+ 1 129.0699 -0.38
130.0286 C8H4NO+ 1 130.0287 -1.1
130.04 C9H6O+ 1 130.0413 -10.5
130.0653 C9H8N+ 1 130.0651 1.07
140.0495 C10H6N+ 1 140.0495 -0.13
140.062 C11H8+ 1 140.0621 -0.37
141.0699 C11H9+ 1 141.0699 -0.13
142.0649 C10H8N+ 1 142.0651 -1.38
144.0445 C9H6NO+ 1 144.0444 1.07
145.0647 C10H9O+ 1 145.0648 -0.94
151.0544 C12H7+ 1 151.0542 0.86
152.0621 C12H8+ 1 152.0621 0.07
153.0574 C11H7N+ 1 153.0573 0.91
153.0699 C12H9+ 1 153.0699 0.19
154.0652 C11H8N+ 1 154.0651 0.33
155.0491 C11H7O+ 1 155.0491 -0.3
155.0728 C11H9N+ 1 155.073 -0.74
159.0805 C11H11O+ 1 159.0804 0.08
166.0654 C12H8N+ 1 166.0651 1.9
167.073 C12H9N+ 1 167.073 0.36
168.0808 C12H10N+ 1 168.0808 0.1
169.0648 C12H9O+ 1 169.0648 -0.12
170.0599 C11H8NO+ 1 170.06 -0.53
177.0573 C13H7N+ 2 177.0573 -0.2
178.0651 C13H8N+ 1 178.0651 0.07
179.0728 C13H9N+ 2 179.073 -1.02
180.0563 C13H8O+ 1 180.057 -3.51
180.0809 C13H10N+ 1 180.0808 0.7
181.0648 C13H9O+ 1 181.0648 -0.1
181.0841 C10H13O3+ 1 181.0859 -10.28
183.0689 C12H9NO+ 1 183.0679 5.87
184.0519 C12H8O2+ 1 184.0519 0.16
194.0601 C13H8NO+ 1 194.06 0.4
194.097 C14H12N+ 1 194.0964 2.72
195.0679 C13H9NO+ 1 195.0679 0.03
195.0995 C11H15O3+ 1 195.1016 -10.6
196.0758 C13H10NO+ 1 196.0757 0.45
197.0597 C13H9O2+ 1 197.0597 0.03
206.0599 C14H8NO+ 1 206.06 -0.82
207.0677 C14H9NO+ 1 207.0679 -0.57
209.0839 C14H11NO+ 1 209.0835 1.83
210.1102 C11H16NO3+ 1 210.1125 -10.77
211.0627 C13H9NO2+ 1 211.0628 -0.19
223.0629 C14H9NO2+ 1 223.0628 0.75
224.0707 C14H10NO2+ 1 224.0706 0.36
227.0576 C13H9NO3+ 1 227.0577 -0.53
228.0414 C16H6NO+ 1 228.0444 -13.24
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0386 5717.9 10
55.0178 10710.2 20
65.0385 13119.3 25
68.9971 26458.4 50
79.0177 5383.8 10
91.0541 5243 10
95.0491 10903 20
105.0338 2197.3 4
115.0542 113725 217
121.0283 2892.8 5
128.062 11306.6 21
129.0698 3776.8 7
130.0286 3920.9 7
130.04 3569.6 6
130.0653 14301.6 27
140.0495 5489.7 10
140.062 6404.3 12
141.0699 214731.6 410
142.0649 10515.7 20
144.0445 5884.9 11
145.0647 7290.7 13
151.0544 14191.7 27
152.0621 40505.9 77
153.0574 26441.2 50
153.0699 8790.3 16
154.0652 32791.9 62
155.0491 8108.6 15
155.0728 14449.9 27
159.0805 4465.1 8
166.0654 22512.6 43
167.073 522068.8 999
168.0808 209902.8 401
169.0648 260490.1 498
170.0599 16192 30
177.0573 63809.8 122
178.0651 62016.6 118
179.0728 12397.9 23
180.0563 4183.3 8
180.0809 12729 24
181.0648 5681.9 10
181.0841 4993.2 9
183.0689 2738.7 5
184.0519 5463.5 10
194.0601 9290.4 17
194.097 9122.3 17
195.0679 19460.7 37
195.0995 10227.7 19
196.0758 244444.5 467
197.0597 55030.2 105
206.0599 4909.8 9
207.0677 24709.2 47
209.0839 3788.2 7
210.1102 12630.7 24
211.0627 3129.4 5
223.0629 37338.3 71
224.0707 12648.6 24
227.0576 4609.8 8
228.0414 11689.7 22
//
