ACCESSION: MSBNK-BAFG-CSL23111014694
RECORD_TITLE: 2-Propinyl-triphenylphosphonium; LC-ESI-QTOF; MS2; 130 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$NAME: 2-Propinyl-triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₁H₁₈P⁺
CH$EXACT_MASS: 301.1141
CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1
CH$LINK: CAS 2091-46-5
CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.928 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1141
MS$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$SPLASH: splash10-0w29-9800000000-7897816e5d0beb6fc874
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  37.0064 2.9 51
  39.022 9.8 172
  49.0055 6.7 118
  50.0134 34.4 607
  51.0214 56.6 999
  55.9788 6.6 116
  56.9865 10.2 180
  61.0055 5.9 104
  62.0129 12.7 224
  63.0207 33.4 589
  65.0362 12.2 215
  67.9785 16.2 285
  68.9864 10.4 183
  74.0122 12.5 220
  75.0202 6.3 111
  76.0279 11 194
  77.0357 45.2 797
  78.0427 3.5 61
  78.9701 5.8 102
  79.9778 23.5 414
  80.9854 31.3 552
  86.0109 5.5 97
  87.0189 9.3 164
  89.0344 32.4 571
  91.977 10.8 190
  98.011 5.4 95
  102.0427 13 229
  103.9771 5.6 98
  104.985 3.2 56
  107.0009 53.8 949
  113.0349 8.4 148
  115.0505 29.2 515
  126.0425 17.1 301
  131.0008 7.9 139
  137.0353 3.4 60
  139.0511 19.8 349
  144.0083 8 141
  149.0354 3.8 67
  150.0431 30.7 541
  151.0513 26 458
  152.059 22 388
  155.0016 4.4 77
  156.009 4.3 75
  157.0171 9.4 165
  161.0354 4.5 79
  162.0436 8 141
  163.0515 39.6 698
  164.0591 5.3 93
  165.0675 3.2 56
  174.0445 3.4 60
  176.0588 12.1 213
  179.003 4.1 72
  180.0111 4.5 79
  181.0175 14.9 262
  187.0519 11.9 210
  188.0586 4.3 75
  189.0681 11.2 197
  205.0175 11.5 202
//