MassBank Record: MSBNK-BAFG-CSL23111016786
ACCESSION: MSBNK-BAFG-CSL23111016786
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-06rl-1960000000-3a7df01fd722b3acb33c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
41.0389 7.6 17
44.0498 16.9 39
56.0498 5.1 11
57.0703 145.1 336
70.065 6.2 14
91.0541 4.8 11
103.0544 4.6 10
106.0649 5 11
117.0568 4.9 11
118.0652 42.5 98
119.0732 37 85
120.0809 108 250
132.0809 16.8 38
133.0762 9 20
144.081 11.2 25
146.06 18.4 42
150.0542 7.1 16
159.0919 7.8 18
161.1075 71.7 166
162.1154 16.8 38
164.0714 430.4 999
176.0709 5.1 11
178.0871 12.6 29
189.1029 97.5 226
190.087 22 51
192.1026 264.7 614
204.1006 6.5 15
205.0975 60.5 140
206.1058 9.6 22
207.1136 182.1 422
233.0934 93 215
233.1256 22.9 53
235.1453 423.1 982
//