MassBank Record: MSBNK-BAFG-CSL23111016788
ACCESSION: MSBNK-BAFG-CSL23111016788
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0gdu-9100000000-cc96eb6a6f25738c8729
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
35.9995 0.8 40
37.0074 3.1 157
38.0026 0.6 30
38.0158 4.1 207
39.0234 17.3 877
41.0387 3.3 167
42.0344 1.7 86
44.0497 1.6 81
49.0071 1.6 81
50.0152 7.5 380
51.0231 17.5 887
52.0308 0.8 40
56.0499 0.7 35
61.0073 0.6 30
62.015 1.2 60
63.0228 3.3 167
64.0308 0.6 30
65.0386 18.3 928
66.0468 0.9 45
73.0061 0.4 20
74.0147 3.4 172
75.0227 5.9 299
76.0314 0.7 35
77.0385 19.6 993
78.0336 1.7 86
78.0453 2.3 116
79.0542 0.5 25
80.0486 0.6 30
89.0381 7.2 365
90.0463 4.4 223
91.0542 19.7 999
92.0491 1.3 65
93.0576 1.4 70
102.0461 0.4 20
103.0532 1 50
104.0495 1.4 70
105.0446 0.8 40
106.0675 0.4 20
115.0543 0.5 25
116.0494 1.3 65
117.0574 7 354
118.0647 6.2 314
119.074 0.4 20
121.029 0.5 25
130.0652 0.8 40
148.0413 0.5 25
//