ACCESSION: MSBNK-BAFG-CSL231109406
RECORD_TITLE: (Benzotriazol-1-yloxy)-tris(dimethylamino)phosphonium; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.09
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$NAME: (Benzotriazol-1-yloxy)-tris(dimethylamino)phosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₂H₂₂N₆OP⁺
CH$EXACT_MASS: 297.1587
CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C
CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1
CH$LINK: CAS 56602-32-5
CH$LINK: INCHIKEY RROBIDXNTUAHFW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 5.969 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 297.1587
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-002r-0910000000-412fdfb9263d8f58415c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  90.0337 2 91
  119.075 2.3 104
  135.0677 21.9 999
  136.0749 5.4 246
  138.0096 1.5 68
  178.11 3.6 164
  179.1172 4.5 205
  181.0528 3.4 155
  182.0597 7.5 342
  183.0668 2 91
  225.1024 6.8 310
  297.1591 2.2 100
//