ACCESSION: MSBNK-BAFG-CSL23111016785
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-014i-7900000000-d416299c4d33d9566037
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  38.0151 1.3 14
  39.0231 7.3 79
  41.0386 9.5 103
  42.0343 2.8 30
  44.0495 9 98
  50.0158 2 21
  51.0229 5.9 64
  56.0493 3.9 42
  57.0699 10.7 116
  65.039 23.9 260
  70.0652 1.2 13
  75.0229 2.6 28
  77.0387 51.7 564
  78.0342 2 21
  78.0464 5 54
  79.0542 7.1 77
  80.0497 2.5 27
  89.0391 1.9 20
  90.0461 2.9 31
  91.0546 52.8 576
  92.0496 6.4 69
  92.062 2.5 27
  93.0342 1 10
  93.0574 8.5 92
  93.0703 3.5 38
  94.0653 5.1 55
  102.0469 1.1 12
  103.0542 16.2 176
  104.0489 9.3 101
  105.0348 1.1 12
  105.0443 1.3 14
  105.0562 2.1 22
  106.0657 3.2 34
  115.0538 2 21
  116.0492 3.7 40
  117.0572 32.5 354
  118.0655 91.5 999
  119.0732 12.1 132
  120.0442 1.1 12
  120.0807 26.6 290
  121.0281 5.3 57
  128.0493 1.9 20
  129.0576 1.1 12
  130.0653 4.9 53
  131.0602 1.1 12
  131.0717 1.7 18
  132.0812 3.8 41
  133.0761 1 10
  143.0727 1.4 15
  144.0432 1.6 17
  144.0819 2.4 26
  145.0754 3.5 38
  146.0598 6.2 67
  148.0398 4.9 53
  149.0461 1.4 15
  150.0548 7.3 79
  159.0919 1.8 19
  161.1066 1.4 15
  164.0712 26.6 290
  176.0703 1.1 12
//