ACCESSION: MSBNK-BAFG-CSL23111016782
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-016u-9500000000-a97ce53b17907c6ec63b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.0072 1.4 22
  38.0025 1.1 17
  38.0159 1.6 25
  39.0231 12.6 204
  41.0385 7.3 118
  42.0339 2.8 45
  44.0494 7.4 119
  49.0072 0.7 11
  50.0149 3.6 58
  51.023 14.1 228
  53.0396 0.7 11
  56.0506 2.8 45
  57.0697 3 48
  63.0234 1.1 17
  65.0387 35.2 569
  66.0468 1 16
  75.023 5.3 85
  76.0308 0.9 14
  77.0386 61.7 999
  78.0338 2.4 38
  78.0461 5.2 84
  79.0544 4.8 77
  80.0494 1.7 27
  89.039 5.3 85
  90.0333 0.6 9
  90.0463 5.5 89
  91.0543 54.6 884
  92.0491 3.4 55
  92.062 1.2 19
  93.0324 0.8 12
  93.0571 7.6 123
  94.0637 2.3 37
  102.0468 0.9 14
  103.0542 7.7 124
  104.0492 7.1 114
  105.0328 0.6 9
  105.0453 1.3 21
  105.0575 1.6 25
  106.0648 1.7 27
  115.0539 1.8 29
  116.0495 3.2 51
  117.0573 27.2 440
  118.0651 55.5 898
  119.0733 3.9 63
  120.0454 0.9 14
  120.08 5.4 87
  121.0285 3 48
  129.0561 0.6 9
  130.0647 4.5 72
  131.0587 0.6 9
  131.0718 1 16
  132.0801 1.1 17
  143.0714 0.7 11
  144.0493 1 16
  144.0823 0.7 11
  145.0767 1.3 21
  148.0395 3.6 58
  149.0343 0.7 11
  149.0464 1 16
  150.0549 2.4 38
  159.091 0.8 12
  164.0709 3 48
//