MassBank Record: MSBNK-BAFG-CSL23111016781
ACCESSION: MSBNK-BAFG-CSL23111016781
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-016u-9300000000-3a5126568b4222c90bb9
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
37.0074 2.2 49
38.0029 1.1 24
38.0151 2.3 51
39.0233 15.7 354
41.0386 6.9 155
42.0339 2.5 56
44.0495 5 113
49.0068 1 22
50.0149 5.2 117
51.023 16.8 379
52.0302 0.6 13
53.0134 0.5 11
53.0389 0.7 15
56.0498 1.3 29
57.0694 1.5 33
62.0144 0.4 9
63.0226 2 45
65.0387 31.8 718
66.0465 1.3 29
74.0152 1.5 33
75.0228 6.3 142
76.0302 1 22
77.0387 44.2 999
78.034 2 45
78.0462 4.1 92
79.0541 2.6 58
80.0499 1.4 31
89.0384 6.7 151
90.0463 6.5 146
91.0543 39.2 885
92.0489 2.8 63
92.062 0.7 15
93.0359 0.5 11
93.0572 4.8 108
94.0637 0.9 20
102.0465 1 22
103.0538 3.2 72
104.0495 4.6 103
105.0326 0.5 11
105.0441 1 22
105.0565 1 22
106.0641 1 22
115.0534 1.3 29
116.0499 2.2 49
117.0573 17.9 404
118.0652 27.2 614
119.0727 1.2 27
120.0804 1.3 29
121.0283 2.2 49
128.048 0.6 13
129.056 0.5 11
130.0647 2.8 63
131.0595 0.7 15
131.0711 0.7 15
132.0809 0.9 20
142.0638 0.9 20
144.0466 0.5 11
145.0793 0.9 20
148.0397 1.4 31
150.0557 0.8 18
159.0924 0.5 11
164.0709 0.5 11
//