ACCESSION: MSBNK-LCSB-LU078856
RECORD_TITLE: Fluorescein; 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 788
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4070
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluorescein
CH$NAME: 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H12O5
CH$EXACT_MASS: 332.0685
CH$SMILES: OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1
CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
CH$LINK: CAS
518-45-6
CH$LINK: CHEBI
31624
CH$LINK: KEGG
D01261
CH$LINK: PUBCHEM
CID:16850
CH$LINK: INCHIKEY
GNBHRKFJIUUOQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15968
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.791 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 284.0451
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12348375.06934
MS$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$SPLASH: splash10-000i-0090000000-e3014198cf8789e2da50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0709 C13H9- 1 165.071 -0.3
167.0502 C12H7O- 1 167.0502 -0.22
175.0553 C14H7- 1 175.0553 -0.4
189.071 C15H9- 1 189.071 0.03
193.066 C14H9O- 1 193.0659 0.76
195.0456 C13H7O2- 1 195.0452 2.47
201.0707 C16H9- 1 201.071 -1.42
202.079 C16H10- 1 202.0788 0.79
203.0501 C15H7O- 1 203.0502 -0.66
204.0581 C15H8O- 1 204.0581 0.11
213.0712 C17H9- 1 213.071 1.23
215.0506 C16H7O- 1 215.0502 1.84
215.0866 C17H11- 1 215.0866 -0.33
217.0657 C16H9O- 1 217.0659 -0.9
219.0819 C16H11O- 1 219.0815 1.5
228.0582 C17H8O- 1 228.0581 0.69
229.0658 C17H9O- 1 229.0659 -0.18
230.0739 C17H10O- 1 230.0737 0.89
232.0532 C16H8O2- 1 232.053 0.93
233.0611 C16H9O2- 1 233.0608 1.2
241.066 C18H9O- 1 241.0659 0.33
243.0451 C17H7O2- 1 243.0452 -0.38
245.0611 C17H9O2- 1 245.0608 1.07
247.0764 C17H11O2- 1 247.0765 -0.16
256.053 C18H8O2- 1 256.053 0.26
257.0608 C18H9O2- 1 257.0608 -0.03
258.0686 C18H10O2- 1 258.0686 -0.08
284.0482 C19H8O3- 1 284.0479 1.19
285.0558 C19H9O3- 1 285.0557 0.39
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
165.0709 5628.7 7
167.0502 6883.5 9
175.0553 6539.9 9
189.071 20195.8 27
193.066 6649.7 9
195.0456 2514.7 3
201.0707 6975.7 9
202.079 2016.4 2
203.0501 14838.8 20
204.0581 5185 7
213.0712 14151.7 19
215.0506 12793.5 17
215.0866 4859.8 6
217.0657 26253 36
219.0819 11663.5 16
228.0582 24885.3 34
229.0658 23801.4 32
230.0739 13871.5 19
232.0532 4354.2 6
233.0611 2492.8 3
241.066 78406.8 108
243.0451 6234.5 8
245.0611 4491.3 6
247.0764 7854.9 10
256.053 44525.8 61
257.0608 49228.8 68
258.0686 6594.1 9
284.0482 11279 15
285.0558 720603.6 999
//
