ACCESSION: MSBNK-LCSB-LU078852
RECORD_TITLE: Fluorescein; LC-ESI-QFT; MS2; CE: 30; 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 3806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3804
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10276706.63086
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$SPLASH: splash10-000i-0090000000-e9b18ad58f920115183e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  215.0867 C17H11- 1 215.0866 0.28
  217.0658 C16H9O- 1 217.0659 -0.29
  231.0818 C17H11O- 1 231.0815 1.06
  242.0737 C18H10O- 1 242.0737 0.09
  243.0815 C18H11O- 1 243.0815 -0.28
  245.0607 C17H9O2- 1 245.0608 -0.41
  246.0683 C17H10O2- 1 246.0686 -1.2
  259.0764 C18H11O2- 1 259.0765 -0.09
  269.0607 C19H9O2- 1 269.0608 -0.35
  285.0559 C19H9O3- 1 285.0557 0.77
  286.0636 C19H10O3- 1 286.0635 0.3
  287.0713 C19H11O3- 1 287.0714 -0.18
  331.0612 C20H11O5- 1 331.0612 -0.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  215.0867 18069 4
  217.0658 7013.6 1
  231.0818 6418.3 1
  242.0737 5076.4 1
  243.0815 245094.8 64
  245.0607 63657.9 16
  246.0683 17742.7 4
  259.0764 232577.7 61
  269.0607 11054.7 2
  285.0559 360704.1 95
  286.0636 3787029.2 999
  287.0713 2434061.8 642
  331.0612 409466.2 108
//