ACCESSION: MSBNK-BAFG-CSL23111016781
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016u-9300000000-3a5126568b4222c90bb9
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.0074 2.2 49
  38.0029 1.1 24
  38.0151 2.3 51
  39.0233 15.7 354
  41.0386 6.9 155
  42.0339 2.5 56
  44.0495 5 113
  49.0068 1 22
  50.0149 5.2 117
  51.023 16.8 379
  52.0302 0.6 13
  53.0134 0.5 11
  53.0389 0.7 15
  56.0498 1.3 29
  57.0694 1.5 33
  62.0144 0.4 9
  63.0226 2 45
  65.0387 31.8 718
  66.0465 1.3 29
  74.0152 1.5 33
  75.0228 6.3 142
  76.0302 1 22
  77.0387 44.2 999
  78.034 2 45
  78.0462 4.1 92
  79.0541 2.6 58
  80.0499 1.4 31
  89.0384 6.7 151
  90.0463 6.5 146
  91.0543 39.2 885
  92.0489 2.8 63
  92.062 0.7 15
  93.0359 0.5 11
  93.0572 4.8 108
  94.0637 0.9 20
  102.0465 1 22
  103.0538 3.2 72
  104.0495 4.6 103
  105.0326 0.5 11
  105.0441 1 22
  105.0565 1 22
  106.0641 1 22
  115.0534 1.3 29
  116.0499 2.2 49
  117.0573 17.9 404
  118.0652 27.2 614
  119.0727 1.2 27
  120.0804 1.3 29
  121.0283 2.2 49
  128.048 0.6 13
  129.056 0.5 11
  130.0647 2.8 63
  131.0595 0.7 15
  131.0711 0.7 15
  132.0809 0.9 20
  142.0638 0.9 20
  144.0466 0.5 11
  145.0793 0.9 20
  148.0397 1.4 31
  150.0557 0.8 18
  159.0924 0.5 11
  164.0709 0.5 11
//