ACCESSION: MSBNK-BAFG-CSL23111016791
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-02t9-4900000000-743860dd103f39e7381f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  39.0233 6 56
  41.0388 11.5 108
  42.0341 3.4 32
  44.0499 12.7 119
  51.0228 3.7 34
  56.0497 6.4 60
  57.0701 27.5 259
  58.0652 1.6 15
  65.0386 11.2 105
  70.0654 2.8 26
  75.023 1.4 13
  77.0388 38.8 366
  78.0339 1.3 12
  78.0468 4.1 38
  79.0542 9 84
  80.049 2.6 24
  90.0459 1.2 11
  91.0542 43.3 408
  92.0492 7.4 69
  92.0613 2 18
  93.0576 7.9 74
  93.0689 4.3 40
  94.0651 6.1 57
  103.0538 20.9 197
  104.0494 8.4 79
  105.0447 1.3 12
  105.0567 2 18
  105.0679 1.9 17
  106.0645 4.1 38
  115.0541 2.3 21
  116.0495 2.6 24
  117.0573 29.8 281
  118.0654 105.8 999
  119.0729 22 207
  120.0811 55.8 526
  121.0279 5.1 48
  128.0488 2.4 22
  130.0661 7.2 67
  131.061 1.6 15
  131.0723 2.4 22
  132.0807 9 84
  133.0762 2.5 23
  143.072 2.3 21
  144.0438 2 18
  144.0804 6.4 60
  145.0754 4.2 39
  146.0603 14.8 139
  146.0836 1.9 17
  148.0389 5.7 53
  149.0458 1.4 13
  150.0552 14.4 135
  159.0919 3.4 32
  161.1071 4.1 38
  164.0708 82.5 778
  176.0703 3.8 35
  178.0874 1.4 13
  192.1021 1.5 14
//