ACCESSION: MSBNK-BAFG-CSL23111027604
RECORD_TITLE: Rhodamine B base; LC-ESI-QTOF; MS2; 70 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$NAME: Rhodamine B base
CH$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 70
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$SPLASH: splash10-052b-0009000000-72446a50f28b4bfbe2fc
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  255.0808 9.8 12
  263.1174 18.2 22
  268.0895 9.7 12
  282.0916 29 36
  311.1183 25 31
  315.0891 9.3 11
  326.0811 15.8 19
  327.0889 83.9 104
  328.0977 32.3 40
  341.1043 173.4 216
  342.1034 19.8 24
  343.1126 10 12
  355.0578 18.2 22
  355.1059 788 983
  356.118 14.1 17
  369.1224 194 242
  370.1438 38.3 47
  371.1412 152.7 190
  383.1391 44.1 55
  385.1664 126.6 157
  399.1167 21.1 26
  399.1685 800.8 999
  413.1861 85.3 106
  427.2019 14 17
  443.2333 26.9 33
//
