ACCESSION: MSBNK-BAFG-CSL23111016783
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-9700000000-af2d59aa21b0e08d8e8b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  37.007 1.5 21
  38.0022 1 14
  38.0148 1.2 17
  39.0231 10.8 153
  41.0387 8.2 116
  42.034 3 42
  44.0498 8.7 123
  50.0148 2.7 38
  51.0229 9.3 132
  56.0495 3.5 49
  57.0699 4.7 66
  58.0653 0.8 11
  63.0228 1.1 15
  65.0387 30.4 432
  66.0469 1.1 15
  70.0647 0.8 11
  75.0232 3.4 48
  77.0387 61.7 878
  78.0342 2.4 34
  78.0465 6 85
  79.0542 5.4 76
  80.05 2.6 37
  89.0388 4.1 58
  90.0467 4.5 64
  91.0542 53.7 764
  92.0494 5.3 75
  92.0604 1.8 25
  93.0329 1 14
  93.0573 10.9 155
  94.065 2.9 41
  102.046 1 14
  103.0543 10 142
  104.0493 8.3 118
  105.0445 2.2 31
  105.057 2 28
  106.065 1.8 25
  115.0534 2.3 32
  116.049 3.3 46
  117.0572 32 455
  118.0652 70.2 999
  119.0728 7.4 105
  120.0459 1.4 19
  120.0807 11.4 162
  121.0284 5.4 76
  128.0499 2.1 29
  130.0645 5.6 79
  131.0604 0.8 11
  131.0725 1.5 21
  132.0798 2.3 32
  142.0652 0.7 9
  143.0737 1.3 18
  144.0446 1.3 18
  144.0799 1.3 18
  145.0762 3 42
  146.0599 2.9 41
  148.0394 3.8 54
  149.0472 1.6 22
  150.0548 5.2 74
  159.092 0.8 11
  164.0708 6.9 98
//