MassBank Record: MSBNK-BAFG-CSL23111016779
ACCESSION: MSBNK-BAFG-CSL23111016779
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-03xr-2900000000-08656945985420c9b515
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
39.0231 4.1 13
41.0389 17 54
42.0336 3.5 11
44.0497 20.8 66
56.0495 10.4 33
57.0701 84.1 268
65.0385 4.4 14
70.0649 4.7 15
77.0388 22.4 71
79.0543 7.2 22
91.0542 28.1 89
92.0493 7.5 23
93.0577 6 19
93.0694 7.4 23
94.0649 6.1 19
103.0539 22.4 71
104.0496 6.8 21
106.0654 9.6 30
117.0574 21.2 67
118.0653 122.4 390
119.0727 39 124
120.0808 123.2 393
121.0293 4.5 14
130.0651 5.9 18
131.0722 4 12
132.0805 20.1 64
133.0759 7.8 24
144.08 9.8 31
145.0769 5.6 17
146.0604 30.4 97
146.0824 5.3 16
148.0386 7.4 23
150.0554 19.9 63
159.0912 6.7 21
161.1072 23.3 74
164.0711 312.8 999
176.0717 9.5 30
178.0856 5.9 18
189.102 6.3 20
190.0865 5.1 16
192.1018 15.1 48
205.0978 3.9 12
207.113 9.7 30
//