ACCESSION: MSBNK-BAFG-CSL23111011628
RECORD_TITLE: Fluorescein; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-1950000000-6a869f0f76f1886d6b71
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.0234 1.3 21
  61.0078 0.6 9
  62.015 0.7 11
  63.0222 1.3 21
  65.0376 0.8 13
  68.997 1.2 19
  74.0144 1.4 23
  75.0218 1.5 24
  76.0293 0.8 13
  77.0377 3.9 64
  78.0445 0.7 11
  86.0148 0.8 13
  87.0221 1.4 23
  89.0384 2.4 39
  98.0143 2.2 36
  99.023 0.9 14
  101.0379 0.8 13
  102.0466 2.3 38
  110.0157 0.8 13
  111.0235 0.8 13
  113.0375 1.9 31
  115.054 3.6 59
  122.0147 1.1 18
  123.0238 0.9 14
  125.0408 1.4 23
  126.0459 3.8 62
  127.0539 1.6 26
  128.0618 0.8 13
  137.0367 1.1 18
  138.0526 0.7 11
  139.0522 3.6 59
  149.0396 4.3 71
  150.0462 17.7 293
  151.0539 11.3 187
  152.0616 7.3 120
  161.0388 3.3 54
  162.0474 3.3 54
  163.055 11.7 193
  164.0598 1.3 21
  165.0699 1.6 26
  173.04 1.3 21
  174.0475 8.4 139
  175.0537 6.8 112
  176.0624 11.4 188
  185.0374 2.2 36
  186.047 5.1 84
  187.054 22.1 366
  188.0614 4.2 69
  189.0698 6 99
  198.0476 4 66
  199.0546 10.7 177
  200.0629 60.3 999
  201.0691 10.4 172
  202.077 8.1 134
  210.0466 1.5 24
  211.0543 12.4 205
  212.0613 3.5 57
  213.0704 9.4 155
  222.0485 0.7 11
  223.0597 0.8 13
  224.0644 0.9 14
  229.0651 0.9 14
//