ACCESSION: MSBNK-BAFG-CSL23111011615
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fluorescein
CH$COMPOUND_CLASS: Industrial_process; Pharmaceutical
CH$FORMULA: C₂₀H₁₂O₅
CH$EXACT_MASS: 332.0685
CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
CH$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$LINK: CAS 2321-07-5
CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.527 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 333.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-1940000000-0694cdc954b8ff5cf2c9
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.0145 0.5 15
  51.0228 1.3 39
  62.0151 0.6 18
  63.023 1.3 39
  65.038 0.5 15
  68.9976 0.8 24
  74.0144 1.9 57
  75.0224 1.5 45
  76.0308 1.4 42
  77.0379 2.1 63
  78.0464 0.6 18
  85.007 0.5 15
  86.0153 1.1 33
  87.0234 1.3 39
  89.0387 1.6 48
  98.0148 1.8 54
  99.0226 0.7 21
  100.0303 0.5 15
  102.0466 1.6 48
  110.0156 1.3 39
  111.0227 1 30
  113.0386 0.9 27
  115.0549 1.9 57
  122.0139 1.4 42
  123.0225 0.7 21
  124.0301 0.7 21
  125.0396 0.6 18
  126.0464 2.6 78
  127.0543 0.9 27
  134.0152 1.3 39
  137.039 0.7 21
  139.0541 2.2 66
  149.0381 3.5 106
  150.0462 15.2 461
  151.0542 6.3 191
  152.0624 3.2 97
  161.0387 2.6 78
  162.0477 2.5 75
  163.055 7.1 215
  164.06 0.7 21
  165.0693 0.5 15
  173.0408 1.1 33
  174.0467 9.4 285
  175.0536 4.1 124
  176.0628 4.2 127
  185.0403 3.3 100
  186.0454 4.5 136
  187.0547 12.6 382
  188.0607 2.3 69
  189.0701 2.8 85
  198.0473 5.9 179
  199.0532 9.6 291
  200.0326 0.5 15
  200.0618 32.9 999
  201.0708 4.1 124
  202.0778 1.8 54
  209.0394 1 30
  210.0475 1.8 54
  211.0541 8.1 245
  212.0582 1 30
  213.0711 3.2 97
  221.0427 0.4 12
  222.0454 0.6 18
  224.0629 0.6 18
  229.0668 0.7 21
//