MassBank Record: MSBNK-BAFG-CSL23111016782
ACCESSION: MSBNK-BAFG-CSL23111016782
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9500000000-a97ce53b17907c6ec63b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
37.0072 1.4 22
38.0025 1.1 17
38.0159 1.6 25
39.0231 12.6 204
41.0385 7.3 118
42.0339 2.8 45
44.0494 7.4 119
49.0072 0.7 11
50.0149 3.6 58
51.023 14.1 228
53.0396 0.7 11
56.0506 2.8 45
57.0697 3 48
63.0234 1.1 17
65.0387 35.2 569
66.0468 1 16
75.023 5.3 85
76.0308 0.9 14
77.0386 61.7 999
78.0338 2.4 38
78.0461 5.2 84
79.0544 4.8 77
80.0494 1.7 27
89.039 5.3 85
90.0333 0.6 9
90.0463 5.5 89
91.0543 54.6 884
92.0491 3.4 55
92.062 1.2 19
93.0324 0.8 12
93.0571 7.6 123
94.0637 2.3 37
102.0468 0.9 14
103.0542 7.7 124
104.0492 7.1 114
105.0328 0.6 9
105.0453 1.3 21
105.0575 1.6 25
106.0648 1.7 27
115.0539 1.8 29
116.0495 3.2 51
117.0573 27.2 440
118.0651 55.5 898
119.0733 3.9 63
120.0454 0.9 14
120.08 5.4 87
121.0285 3 48
129.0561 0.6 9
130.0647 4.5 72
131.0587 0.6 9
131.0718 1 16
132.0801 1.1 17
143.0714 0.7 11
144.0493 1 16
144.0823 0.7 11
145.0767 1.3 21
148.0395 3.6 58
149.0343 0.7 11
149.0464 1 16
150.0549 2.4 38
159.091 0.8 12
164.0709 3 48
//