ACCESSION: MSBNK-Eawag-EQ00376602
RECORD_TITLE: Carbetapentane; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3766

CH$NAME: Carbetapentane
CH$NAME: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₁NO₃
CH$EXACT_MASS: 333.2303939
CH$SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
CH$LINK: CAS 77-23-6
CH$LINK: CHEBI 94484
CH$LINK: KEGG D08334
CH$LINK: PUBCHEM CID:2562
CH$LINK: INCHIKEY CFJMRBQWBDQYMK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2464

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.712 min

MS$FOCUSED_ION: BASE_PEAK 334.2377
MS$FOCUSED_ION: PRECURSOR_M/Z 334.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-001i-0309000000-a43b05c4fddf307d527c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.1121 C6H14N+ 1 100.1121 0.28
  145.1012 C11H13+ 1 145.1012 -0.07
  217.1228 C14H17O2+ 1 217.1223 2.39
  334.238 C20H32NO3+ 1 334.2377 0.86
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  100.1121 187772656 390
  145.1012 19523718 40
  217.1228 12756458 26
  334.238 480933664 999
//