ACCESSION: MSBNK-Eawag-EQ01107904
RECORD_TITLE: C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11079
CH$NAME: C.I. Solvent Red 49
CH$NAME: Rhodamine B base
CH$NAME: 3`,6`-bis(diethylamino)spiro[2-benzofuran-3,9`-xanthene]-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H30N2O3
CH$EXACT_MASS: 442.2256428
CH$SMILES: CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1
CH$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: PUBCHEM CID:62357
CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56148
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.694 min
MS$FOCUSED_ION: BASE_PEAK 443.2326
MS$FOCUSED_ION: PRECURSOR_M/Z 443.2329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0002-0009300000-f4c8c0a3c7e011e4197b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0776 C16H10+ 1 202.0777 -0.31
  355.1077 C22H15N2O3+ 1 355.1077 -0.1
  385.167 C25H23NO3+ 1 385.1672 -0.55
  399.1703 C25H23N2O3+ 1 399.1703 -0.08
  413.1861 C26H25N2O3+ 1 413.186 0.21
  443.2329 C28H31N2O3+ 1 443.2329 0.01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  202.0776 20440818 79
  355.1077 3726335.5 14
  385.167 11460040 44
  399.1703 258407600 999
  413.1861 25197758 97
  443.2329 96279624 372
//
