ACCESSION: MSBNK-BAFG-CSL23111027605
RECORD_TITLE: Rhodamine B base; LC-ESI-QTOF; MS2; 80 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$NAME: Rhodamine B base
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₈H₃₀N₂O₃
CH$EXACT_MASS: 442.2256
CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3
CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3
CH$LINK: CAS 509-34-2
CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 10.788 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329
MS$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$SPLASH: splash10-0a4i-0009000000-86c9af2d43b4542a3945
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  255.0806 27.9 36
  263.1169 12.7 16
  268.0875 17.7 23
  282.0907 101.6 134
  311.1177 62.7 83
  315.0893 14.6 19
  326.0811 61.1 80
  327.0885 124.9 165
  328.0965 42.2 55
  341.104 261.7 346
  342.1055 18.5 24
  343.1101 10.7 14
  355.0578 20.4 27
  355.1057 754 999
  356.1177 10.2 13
  369.1223 181.4 240
  370.1439 17.9 23
  371.1397 69.3 91
  383.1387 35.6 47
  385.1655 29.1 38
  399.1692 224.6 297
  413.1864 14.6 19
//