ACCESSION: MSBNK-BAFG-CSL23111016779
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03xr-2900000000-08656945985420c9b515
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0231 4.1 13
  41.0389 17 54
  42.0336 3.5 11
  44.0497 20.8 66
  56.0495 10.4 33
  57.0701 84.1 268
  65.0385 4.4 14
  70.0649 4.7 15
  77.0388 22.4 71
  79.0543 7.2 22
  91.0542 28.1 89
  92.0493 7.5 23
  93.0577 6 19
  93.0694 7.4 23
  94.0649 6.1 19
  103.0539 22.4 71
  104.0496 6.8 21
  106.0654 9.6 30
  117.0574 21.2 67
  118.0653 122.4 390
  119.0727 39 124
  120.0808 123.2 393
  121.0293 4.5 14
  130.0651 5.9 18
  131.0722 4 12
  132.0805 20.1 64
  133.0759 7.8 24
  144.08 9.8 31
  145.0769 5.6 17
  146.0604 30.4 97
  146.0824 5.3 16
  148.0386 7.4 23
  150.0554 19.9 63
  159.0912 6.7 21
  161.1072 23.3 74
  164.0711 312.8 999
  176.0717 9.5 30
  178.0856 5.9 18
  189.102 6.3 20
  190.0865 5.1 16
  192.1018 15.1 48
  205.0978 3.9 12
  207.113 9.7 30
//