ACCESSION: MSBNK-LCSB-LU078855
RECORD_TITLE: Fluorescein; 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 788
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3808
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3807
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.805 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 331.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11252061.87744
MS$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$SPLASH: splash10-000i-0090000000-c77fa0a3575df828d350
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0711 C13H9- 1 165.071 0.76
167.0502 C12H7O- 1 167.0502 -0.43
175.0553 C14H7- 1 175.0553 0.13
187.0553 C15H7- 1 187.0553 0.01
189.0711 C15H9- 1 189.071 0.6
193.0659 C14H9O- 1 193.0659 -0.17
195.0451 C13H7O2- 1 195.0452 -0.26
201.0709 C16H9- 1 201.071 -0.49
202.0789 C16H10- 1 202.0788 0.66
203.0502 C15H7O- 1 203.0502 0.03
203.0862 C16H11- 1 203.0866 -1.96
204.0579 C15H8O- 1 204.0581 -1
213.071 C17H9- 1 213.071 0.04
215.0493 C16H7O- 1 215.0502 -4.15
215.0865 C17H11- 1 215.0866 -0.43
217.0659 C16H9O- 1 217.0659 0.2
219.0812 C16H11O- 1 219.0815 -1.66
228.0587 C17H8O- 1 228.0581 2.58
229.066 C17H9O- 1 229.0659 0.38
230.0737 C17H10O- 1 230.0737 -0.07
231.0817 C17H11O- 1 231.0815 0.86
232.0529 C16H8O2- 1 232.053 -0.48
233.06 C16H9O2- 1 233.0608 -3.28
234.0679 C16H10O2- 1 234.0686 -3.19
241.066 C18H9O- 1 241.0659 0.59
243.0456 C17H7O2- 1 243.0452 2.02
243.0814 C18H11O- 1 243.0815 -0.53
245.0606 C17H9O2- 1 245.0608 -0.84
246.0685 C17H10O2- 1 246.0686 -0.46
247.0765 C17H11O2- 1 247.0765 0.17
256.0534 C18H8O2- 1 256.053 1.73
257.061 C18H9O2- 1 257.0608 0.96
258.0686 C18H10O2- 1 258.0686 0.08
259.0765 C18H11O2- 1 259.0765 0.26
284.0489 C19H8O3- 1 284.0479 3.4
285.0558 C19H9O3- 1 285.0557 0.45
286.0635 C19H10O3- 1 286.0635 -0.13
287.071 C19H11O3- 1 287.0714 -1.45
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
165.0711 9370.2 6
167.0502 4431.9 3
175.0553 2852.3 2
187.0553 2130.5 1
189.0711 23452.2 16
193.0659 13137.1 9
195.0451 2316.7 1
201.0709 1906.3 1
202.0789 5680.9 4
203.0502 7535.4 5
203.0862 2964.5 2
204.0579 14222.5 10
213.071 13513.3 9
215.0493 3039.1 2
215.0865 29375.2 21
217.0659 53489.9 38
219.0812 4538.5 3
228.0587 5888.4 4
229.066 11013.5 7
230.0737 45974.6 33
231.0817 9613.5 6
232.0529 6550.1 4
233.06 3995.9 2
234.0679 3017.4 2
241.066 69728.7 50
243.0456 3001 2
243.0814 27558.7 19
245.0606 11483.7 8
246.0685 14142 10
247.0765 3398.7 2
256.0534 9586.8 6
257.061 46210.4 33
258.0686 29121.2 21
259.0765 6967.9 5
284.0489 5936.9 4
285.0558 1378915.6 999
286.0635 13484.8 9
287.071 10274 7
//
