ACCESSION: MSBNK-BAFG-CSL23111016788
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdu-9100000000-cc96eb6a6f25738c8729
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  35.9995 0.8 40
  37.0074 3.1 157
  38.0026 0.6 30
  38.0158 4.1 207
  39.0234 17.3 877
  41.0387 3.3 167
  42.0344 1.7 86
  44.0497 1.6 81
  49.0071 1.6 81
  50.0152 7.5 380
  51.0231 17.5 887
  52.0308 0.8 40
  56.0499 0.7 35
  61.0073 0.6 30
  62.015 1.2 60
  63.0228 3.3 167
  64.0308 0.6 30
  65.0386 18.3 928
  66.0468 0.9 45
  73.0061 0.4 20
  74.0147 3.4 172
  75.0227 5.9 299
  76.0314 0.7 35
  77.0385 19.6 993
  78.0336 1.7 86
  78.0453 2.3 116
  79.0542 0.5 25
  80.0486 0.6 30
  89.0381 7.2 365
  90.0463 4.4 223
  91.0542 19.7 999
  92.0491 1.3 65
  93.0576 1.4 70
  102.0461 0.4 20
  103.0532 1 50
  104.0495 1.4 70
  105.0446 0.8 40
  106.0675 0.4 20
  115.0543 0.5 25
  116.0494 1.3 65
  117.0574 7 354
  118.0647 6.2 314
  119.074 0.4 20
  121.029 0.5 25
  130.0652 0.8 40
  148.0413 0.5 25
//