ACCESSION: MSBNK-BAFG-CSL23111012319
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 90 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$NAME: Trihexyltetradecylphosphonium
CH$FORMULA: [C32H68P]+
CH$EXACT_MASS: 483.5053
CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1
CH$LINK: CAS 374683-43-9
CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 17.125 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 483.5053
MS$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$SPLASH: splash10-06vr-7794000000-d090f8f4aab019a930e6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  41.0391 3.4 51
  43.0549 4.7 71
  45.9972 4.5 68
  48.0129 3.3 50
  55.055 5.5 83
  56.9887 3.4 51
  59.0046 4.4 67
  61.0205 12.1 184
  62.0283 29.7 452
  69.0696 4.1 62
  75.0358 22.8 347
  76.0434 65.5 999
  88.0425 4.9 74
  89.0505 15.3 233
  90.0582 26.1 398
  101.0508 4.3 65
  102.0591 4 61
  103.0666 18.3 279
  104.0738 4.1 62
  115.0661 6.1 93
  116.0744 3.3 50
  117.0825 22.8 347
  129.0827 5.5 83
  131.0982 19.9 303
  143.0985 4.9 74
  145.1143 23.2 353
  157.1154 3.4 51
  159.1306 34.8 530
  171.1277 4.9 74
  173.1461 24.8 378
  185.1447 5.2 79
  187.1619 33.4 509
  199.1604 4 61
  201.1774 34.5 526
  213.1788 4.3 65
  215.1927 22 335
  227.1946 3.7 56
  229.2091 49.4 753
  243.2248 24.9 379
  257.24 27.9 425
  271.256 50.7 773
  285.2718 28.4 433
  299.2866 16.1 245
  313.3033 45.8 698
  327.3193 12.9 196
  341.3337 18.6 283
  355.3514 13.3 202
  369.3648 14.3 218
  383.3802 17.7 269
  397.3982 11 167
  411.4157 5.4 82
  425.4221 6.7 102
  483.4999 4.8 73
//
