ACCESSION: MSBNK-BAFG-CSL23111016780
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 120 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$NAME: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₆N₂O₄
CH$EXACT_MASS: 334.1893
CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C
CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3
CH$LINK: CAS 261925-94-4
CH$LINK: INCHIKEY CCLGNFZMWMCRCH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 14.611 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 335.1965
MS$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$SPLASH: splash10-0173-9200000000-27a041d40248e8b7a1e5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  35.9996 0.8 26
  37.0075 3.2 106
  38.003 0.8 26
  38.0156 2.5 83
  39.0232 17.1 569
  41.0388 4.7 156
  42.0336 2 66
  44.0494 3.1 103
  49.0071 1.4 46
  50.0149 7 233
  51.023 20 666
  52.0304 0.9 29
  53.0376 0.5 16
  56.0487 1 33
  57.0698 0.5 16
  61.0081 0.4 13
  62.0152 0.6 19
  63.0229 3.6 119
  64.0307 0.5 16
  65.0386 26.8 892
  66.0467 1.5 49
  73.0064 0.5 16
  74.0151 2.5 83
  75.0231 6.1 203
  76.0305 0.9 29
  77.0387 30 999
  78.0333 1.6 53
  78.0461 3.3 109
  79.0541 1.1 36
  80.0485 1.2 39
  89.0394 10.7 356
  90.046 5.9 196
  91.0542 29.2 972
  92.0494 2.7 89
  93.0328 0.6 19
  93.057 2.1 69
  102.0327 0.5 16
  102.0473 0.8 26
  103.0541 1.8 59
  104.049 2.6 86
  105.0439 1.6 53
  105.0582 0.9 29
  106.0637 0.4 13
  115.0541 1.2 39
  116.0494 1.6 53
  117.0571 12.1 402
  118.0654 15.2 506
  119.0707 0.6 19
  120.0805 0.5 16
  121.0283 1.3 43
  129.0564 0.6 19
  130.0646 2 66
  131.0629 0.6 19
  148.0382 0.8 26
//