ACCESSION: MSBNK-LCSB-LU062504
RECORD_TITLE: Oxyphenisatin; 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 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 7987
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7982
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 3591563.0625
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: splash10-006t-0950000000-b2e0e07ed5fc355b1526
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.24
68.9971 C3HO2+ 1 68.9971 0.24
105.0335 C7H5O+ 1 105.0335 0.29
130.0285 C8H4NO+ 1 130.0287 -1.68
141.0698 C11H9+ 1 141.0699 -0.89
152.062 C12H8+ 1 152.0621 -0.13
153.0702 C12H9+ 1 153.0699 1.79
154.0651 C11H8N+ 1 154.0651 -0.37
155.0734 C11H9N+ 1 155.073 2.61
167.0731 C12H9N+ 1 167.073 0.72
168.0808 C12H10N+ 1 168.0808 0.28
169.0648 C12H9O+ 1 169.0648 0.06
177.0577 C13H7N+ 1 177.0573 2.38
178.0652 C13H8N+ 1 178.0651 0.24
179.0732 C13H9N+ 1 179.073 1.19
180.0808 C13H10N+ 1 180.0808 0.27
181.0647 C13H9O+ 1 181.0648 -0.78
181.0849 C10H13O3+ 1 181.0859 -5.64
194.0965 C14H12N+ 2 194.0964 0.2
195.0676 C13H9NO+ 1 195.0679 -1.22
195.1004 C11H15O3+ 1 195.1016 -5.98
196.0758 C13H10NO+ 1 196.0757 0.52
197.0598 C13H9O2+ 1 197.0597 0.26
206.0595 C14H8NO+ 1 206.06 -2.82
207.0679 C14H9NO+ 1 207.0679 0.39
209.0833 C14H11NO+ 1 209.0835 -1.16
211.0626 C13H9NO2+ 1 211.0628 -0.99
223.0629 C14H9NO2+ 1 223.0628 0.75
224.0706 C14H10NO2+ 1 224.0706 0.16
227.0575 C13H9NO3+ 1 227.0577 -0.94
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0178 4087.5 3
68.9971 6807 6
105.0335 3871.5 3
130.0285 2312.3 2
141.0698 29013.1 27
152.062 4501.8 4
153.0702 9903.8 9
154.0651 8246.9 7
155.0734 9467.9 9
167.0731 55052.5 53
168.0808 176768.6 170
169.0648 45353.6 43
177.0577 4667.3 4
178.0652 39747.2 38
179.0732 3520.2 3
180.0808 4801.3 4
181.0647 2920.2 2
181.0849 2329.3 2
194.0965 3249.8 3
195.0676 6893.7 6
195.1004 8146.8 7
196.0758 1037545.3 999
197.0598 130538 125
206.0595 5375.6 5
207.0679 68991.2 66
209.0833 12824.6 12
211.0626 3660.9 3
223.0629 87384.6 84
224.0706 804200.5 774
227.0575 3323.1 3
//
