MassBank Record: MSBNK-BAFG-CSL23111016780
ACCESSION: MSBNK-BAFG-CSL23111016780
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0173-9200000000-27a041d40248e8b7a1e5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
35.9996 0.8 26
37.0075 3.2 106
38.003 0.8 26
38.0156 2.5 83
39.0232 17.1 569
41.0388 4.7 156
42.0336 2 66
44.0494 3.1 103
49.0071 1.4 46
50.0149 7 233
51.023 20 666
52.0304 0.9 29
53.0376 0.5 16
56.0487 1 33
57.0698 0.5 16
61.0081 0.4 13
62.0152 0.6 19
63.0229 3.6 119
64.0307 0.5 16
65.0386 26.8 892
66.0467 1.5 49
73.0064 0.5 16
74.0151 2.5 83
75.0231 6.1 203
76.0305 0.9 29
77.0387 30 999
78.0333 1.6 53
78.0461 3.3 109
79.0541 1.1 36
80.0485 1.2 39
89.0394 10.7 356
90.046 5.9 196
91.0542 29.2 972
92.0494 2.7 89
93.0328 0.6 19
93.057 2.1 69
102.0327 0.5 16
102.0473 0.8 26
103.0541 1.8 59
104.049 2.6 86
105.0439 1.6 53
105.0582 0.9 29
106.0637 0.4 13
115.0541 1.2 39
116.0494 1.6 53
117.0571 12.1 402
118.0654 15.2 506
119.0707 0.6 19
120.0805 0.5 16
121.0283 1.3 43
129.0564 0.6 19
130.0646 2 66
131.0629 0.6 19
148.0382 0.8 26
//