ACCESSION: MSBNK-BAFG-CSL23111011622
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udj-2930000000-59564e73d7e2d7249428
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.014 0.6 25
  51.0224 1.3 55
  61.0064 0.6 25
  62.0147 0.8 34
  63.0222 1.6 68
  74.0145 2.9 123
  75.0231 1.6 68
  76.0295 1.7 72
  77.0379 2.1 89
  78.0454 0.6 25
  85.0064 0.7 29
  86.0141 1.4 59
  87.0218 2.7 115
  89.0375 2.3 98
  98.0148 4.5 192
  99.0232 1.6 68
  100.0322 0.8 34
  102.0458 1.9 81
  110.0146 1.9 81
  111.0226 1.8 76
  113.0378 1.5 64
  115.0542 1.7 72
  122.0148 2.6 111
  123.0229 1.6 68
  124.0289 0.8 34
  125.0374 1.3 55
  126.0453 4 170
  127.0541 0.7 29
  134.0142 1.1 46
  137.0383 1.1 46
  138.0445 0.5 21
  139.0544 1.1 46
  149.0384 2.9 123
  150.0453 14.2 606
  151.0535 5.7 243
  152.0617 1.7 72
  161.0381 3.7 157
  162.0467 2.8 119
  163.0529 6.6 281
  173.0405 1.3 55
  174.0466 10.2 435
  175.0541 2.2 93
  176.0607 2.2 93
  185.039 3.9 166
  186.045 4.2 179
  187.0536 11.6 495
  188.0619 1.5 64
  189.0677 1.4 59
  198.0461 9.2 392
  199.0547 9.1 388
  200.0616 23.4 999
  201.0699 1.5 64
  202.0781 0.9 38
  209.0396 1.7 72
  210.0452 1.8 76
  211.0544 8.3 354
  212.0628 1 42
  213.0738 1.8 76
  222.0438 0.6 25
//