ACCESSION: MSBNK-BAFG-CSL23111016790
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0v0c-9000000000-49f2b0754284699fa2f0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.999 0.5 26
  37.0074 3.7 197
  38.0027 1 53
  38.0151 3 160
  39.0232 18.7 999
  41.0389 3.2 170
  42.034 1.5 80
  44.0495 1.5 80
  49.0072 1.7 90
  50.015 8.1 432
  51.023 18.4 982
  52.0311 1.2 64
  53.0131 0.5 26
  53.0387 0.5 26
  61.0073 0.7 37
  62.0154 1.3 69
  63.0229 3.5 186
  64.0299 0.5 26
  65.0386 14.5 774
  66.0461 0.8 42
  73.0073 0.7 37
  74.0151 3.9 208
  75.0227 5.1 272
  76.0299 0.7 37
  77.0384 11.4 609
  78.0336 1.1 58
  78.0459 1.2 64
  89.0382 7.2 384
  90.0466 2.8 149
  91.0545 13.7 731
  92.0494 0.9 48
  93.0571 0.8 42
  102.0457 0.9 48
  104.0496 1.4 74
  105.0454 0.5 26
  116.0486 0.8 42
  117.0568 4.4 235
  118.0649 2.3 122
  121.0277 0.4 21
  130.0645 0.4 21
  148.0372 0.4 21
//