MassBank Record: MSBNK-BAFG-CSL23111016783
ACCESSION: MSBNK-BAFG-CSL23111016783
RECORD_TITLE: 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-014i-9700000000-af2d59aa21b0e08d8e8b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
37.007 1.5 21
38.0022 1 14
38.0148 1.2 17
39.0231 10.8 153
41.0387 8.2 116
42.034 3 42
44.0498 8.7 123
50.0148 2.7 38
51.0229 9.3 132
56.0495 3.5 49
57.0699 4.7 66
58.0653 0.8 11
63.0228 1.1 15
65.0387 30.4 432
66.0469 1.1 15
70.0647 0.8 11
75.0232 3.4 48
77.0387 61.7 878
78.0342 2.4 34
78.0465 6 85
79.0542 5.4 76
80.05 2.6 37
89.0388 4.1 58
90.0467 4.5 64
91.0542 53.7 764
92.0494 5.3 75
92.0604 1.8 25
93.0329 1 14
93.0573 10.9 155
94.065 2.9 41
102.046 1 14
103.0543 10 142
104.0493 8.3 118
105.0445 2.2 31
105.057 2 28
106.065 1.8 25
115.0534 2.3 32
116.049 3.3 46
117.0572 32 455
118.0652 70.2 999
119.0728 7.4 105
120.0459 1.4 19
120.0807 11.4 162
121.0284 5.4 76
128.0499 2.1 29
130.0645 5.6 79
131.0604 0.8 11
131.0725 1.5 21
132.0798 2.3 32
142.0652 0.7 9
143.0737 1.3 18
144.0446 1.3 18
144.0799 1.3 18
145.0762 3 42
146.0599 2.9 41
148.0394 3.8 54
149.0472 1.6 22
150.0548 5.2 74
159.092 0.8 11
164.0708 6.9 98
//