ACCESSION: MSBNK-LCSB-LU078854
RECORD_TITLE: Fluorescein; 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 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 4061
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4059
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.791 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 10717883.51367
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$SPLASH: splash10-000i-0090000000-f78764508f2cfe556f67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0708 C13H9- 1 165.071 -0.95
  189.071 C15H9- 1 189.071 0.11
  191.0867 C15H11- 1 191.0866 0.54
  193.066 C14H9O- 1 193.0659 0.6
  195.0452 C13H7O2- 1 195.0452 0.04
  202.0788 C16H10- 1 202.0788 -0.19
  203.0504 C15H7O- 1 203.0502 1
  203.0867 C16H11- 1 203.0866 0.5
  204.0581 C15H8O- 1 204.0581 0.03
  213.0713 C17H9- 1 213.071 1.51
  215.0867 C17H11- 1 215.0866 0.24
  217.0658 C16H9O- 1 217.0659 -0.26
  219.0806 C16H11O- 1 219.0815 -4.35
  228.0584 C17H8O- 1 228.0581 1.42
  229.0663 C17H9O- 1 229.0659 1.69
  230.0737 C17H10O- 1 230.0737 0.09
  231.0816 C17H11O- 1 231.0815 0.36
  232.0533 C16H8O2- 1 232.053 1.46
  233.0607 C16H9O2- 1 233.0608 -0.25
  234.0688 C16H10O2- 1 234.0686 0.87
  241.066 C18H9O- 1 241.0659 0.33
  242.0733 C18H10O- 1 242.0737 -1.55
  243.0815 C18H11O- 1 243.0815 0.03
  245.0609 C17H9O2- 1 245.0608 0.32
  246.0686 C17H10O2- 1 246.0686 0.08
  247.0753 C17H11O2- 1 247.0765 -4.55
  256.0522 C18H8O2- 1 256.053 -2.96
  257.0612 C18H9O2- 1 257.0608 1.4
  258.0686 C18H10O2- 1 258.0686 -0.2
  259.0764 C18H11O2- 1 259.0765 -0.13
  269.0612 C19H9O2- 1 269.0608 1.3
  270.0685 C19H10O2- 1 270.0686 -0.33
  272.0482 C18H8O3- 1 272.0479 1.17
  284.0491 C19H8O3- 1 284.0479 4.2
  285.0558 C19H9O3- 1 285.0557 0.39
  286.0636 C19H10O3- 1 286.0635 0.24
  287.0715 C19H11O3- 1 287.0714 0.61
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  165.0708 6613 4
  189.071 20299.6 14
  191.0867 5616.1 3
  193.066 18713.4 13
  195.0452 7380.1 5
  202.0788 3643.1 2
  203.0504 6261.7 4
  203.0867 7494.9 5
  204.0581 24121.8 16
  213.0713 7076.3 4
  215.0867 82380.9 57
  217.0658 87871 61
  219.0806 10657.8 7
  228.0584 3141.6 2
  229.0663 3391.1 2
  230.0737 59435.5 41
  231.0816 34373.2 24
  232.0533 10664.3 7
  233.0607 5135.2 3
  234.0688 4114.5 2
  241.066 47703.5 33
  242.0733 10330.6 7
  243.0815 217625.8 152
  245.0609 38928.6 27
  246.0686 71952.8 50
  247.0753 2252.6 1
  256.0522 2090.5 1
  257.0612 31227.9 21
  258.0686 79307.7 55
  259.0764 84103.8 58
  269.0612 6344.7 4
  270.0685 2385.3 1
  272.0482 6759.1 4
  284.0491 2506.2 1
  285.0558 1429964 999
  286.0636 272873 190
  287.0715 82581 57
//