ACCESSION: MSBNK-LCSB-LU078853
RECORD_TITLE: Fluorescein; LC-ESI-QFT; MS2; CE: 45; 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 4073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4068
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 10330719.51367
MS$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$SPLASH: splash10-000i-0090000000-113ac9096e4481ed5746
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
189.0713 C15H9- 1 189.071 1.48
193.0656 C14H9O- 1 193.0659 -1.37
195.0451 C13H7O2- 1 195.0452 -0.43
203.0502 C15H7O- 1 203.0502 -0.36
203.0864 C16H11- 1 203.0866 -1.08
204.0584 C15H8O- 1 204.0581 1.45
215.0865 C17H11- 1 215.0866 -0.54
217.0658 C16H9O- 1 217.0659 -0.41
219.0814 C16H11O- 1 219.0815 -0.45
230.0736 C17H10O- 1 230.0737 -0.44
231.0817 C17H11O- 1 231.0815 0.69
232.0528 C16H8O2- 1 232.053 -0.98
233.0605 C16H9O2- 1 233.0608 -1.42
241.0657 C18H9O- 1 241.0659 -0.81
242.0731 C18H10O- 1 242.0737 -2.5
243.0814 C18H11O- 1 243.0815 -0.41
245.0607 C17H9O2- 1 245.0608 -0.36
246.0685 C17H10O2- 1 246.0686 -0.48
257.061 C18H9O2- 1 257.0608 0.8
258.0686 C18H10O2- 1 258.0686 -0.08
259.0764 C18H11O2- 1 259.0765 -0.13
269.0615 C19H9O2- 1 269.0608 2.55
270.0689 C19H10O2- 1 270.0686 0.91
272.048 C18H8O3- 1 272.0479 0.28
285.0558 C19H9O3- 1 285.0557 0.39
286.0635 C19H10O3- 1 286.0635 0.02
287.0714 C19H11O3- 1 287.0714 -0.02
331.0605 C20H11O5- 1 331.0612 -2.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
189.0713 5289.2 2
193.0656 11911.4 5
195.0451 4501.3 1
203.0502 3839.8 1
203.0864 5243.8 2
204.0584 18922.5 8
215.0865 92742.8 39
217.0658 56445.5 24
219.0814 15561.1 6
230.0736 23698.8 10
231.0817 36542.6 15
232.0528 3966.6 1
233.0605 3267.2 1
241.0657 16478.1 7
242.0731 15388 6
243.0814 571289.2 242
245.0607 86312.7 36
246.0685 76536.9 32
257.061 8138.7 3
258.0686 43693.5 18
259.0764 325532.2 138
269.0615 11914.9 5
270.0689 5915.7 2
272.048 5427.7 2
285.0558 780380.7 331
286.0635 2348930.2 999
287.0714 496697.7 211
331.0605 4311.6 1
//
