ACCESSION: MSBNK-BAFG-CSL23111016789
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03di-1910000000-340bf5bc1238bffd9402
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.0389 16.6 28
  44.0498 28.1 47
  56.0496 10.9 18
  57.0702 137.3 233
  70.0651 8.4 14
  77.0386 9.3 15
  91.0542 15.2 25
  103.054 13.9 23
  106.0648 10 17
  117.0572 13.8 23
  118.0652 99.2 168
  119.073 51.1 86
  120.0809 165.7 282
  131.072 5.9 10
  132.0805 32.8 55
  133.076 13.5 22
  144.0806 16.9 28
  146.0608 38.1 64
  146.084 7.2 12
  150.0547 19.3 32
  159.0918 13.1 22
  161.1073 68.1 115
  164.0711 586.9 999
  176.0698 10.1 17
  178.0858 12.9 21
  189.1021 33.3 56
  190.0862 15.8 26
  192.1023 115.3 196
  204.1001 9.7 16
  205.0974 28.4 48
  207.1133 62.2 105
  233.0929 8.8 14
  233.1297 12.1 20
  235.1445 48.1 81
//