ACCESSION: MSBNK-BAFG-CSL23111016786
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-06rl-1960000000-3a7df01fd722b3acb33c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.0389 7.6 17
  44.0498 16.9 39
  56.0498 5.1 11
  57.0703 145.1 336
  70.065 6.2 14
  91.0541 4.8 11
  103.0544 4.6 10
  106.0649 5 11
  117.0568 4.9 11
  118.0652 42.5 98
  119.0732 37 85
  120.0809 108 250
  132.0809 16.8 38
  133.0762 9 20
  144.081 11.2 25
  146.06 18.4 42
  150.0542 7.1 16
  159.0919 7.8 18
  161.1075 71.7 166
  162.1154 16.8 38
  164.0714 430.4 999
  176.0709 5.1 11
  178.0871 12.6 29
  189.1029 97.5 226
  190.087 22 51
  192.1026 264.7 614
  204.1006 6.5 15
  205.0975 60.5 140
  206.1058 9.6 22
  207.1136 182.1 422
  233.0934 93 215
  233.1256 22.9 53
  235.1453 423.1 982
//