ACCESSION: MSBNK-Eawag-EQ329403
RECORD_TITLE: Dibucaine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3294
CH$NAME: Dibucaine
CH$NAME: 2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H29N3O2
CH$EXACT_MASS: 343.22598
CH$SMILES: CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
CH$IUPAC: InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
CH$LINK: CAS
85-79-0
CH$LINK: KEGG
D00733
CH$LINK: PUBCHEM
CID:3025
CH$LINK: INCHIKEY
PUFQVTATUTYEAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2917
CH$LINK: COMPTOX
DTXSID3045271
AC$INSTRUMENT: Q Exactive Orbitrap 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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 344.2337
MS$FOCUSED_ION: PRECURSOR_M/Z 344.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00xr-0190000000-9cd7408320081da0e435
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
72.0808 C4H10N+ 1 72.0808 0.06
74.0964 C4H12N+ 1 74.0964 0.19
86.0965 C5H12N+ 1 86.0964 0.28
100.1121 C6H14N+ 1 100.1121 0.54
116.0493 C8H6N+ 1 116.0495 -1.25
130.0652 C9H8N+ 1 130.0651 0.49
144.0445 C9H6NO+ 1 144.0444 0.9
146.06 C9H8NO+ 1 146.06 0
158.0601 C10H8NO+ 1 158.06 0.69
158.0966 C11H12N+ 1 158.0964 1.29
171.0554 C10H7N2O+ 1 171.0553 0.76
172.0394 C10H6NO2+ 1 172.0393 0.26
182.0963 C13H12N+ 1 182.0964 -0.8
187.0868 C11H11N2O+ 1 187.0866 0.91
200.1069 C13H14NO+ 1 200.107 -0.35
202.1232 C13H16NO+ 1 202.1226 2.52
215.0817 C12H11N2O2+ 1 215.0815 1
225.1389 C15H17N2+ 1 225.1386 1.4
227.118 C14H15N2O+ 1 227.1179 0.53
228.1019 C14H14NO2+ 1 228.1019 0.2
243.1492 C15H19N2O+ 1 243.1492 0.21
245.129 C14H17N2O2+ 1 245.1285 2.23
253.1337 C16H17N2O+ 1 253.1335 0.79
271.1442 C16H19N2O2+ 1 271.1441 0.43
344.2344 C20H30N3O2+ 1 344.2333 3.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0699 2694456.2 4
72.0808 3303460.2 5
74.0964 31299974 51
86.0965 1051977.2 1
100.1121 33186402 54
116.0493 15364321 25
130.0652 985961.1 1
144.0445 36060476 59
146.06 3562374 5
158.0601 3698517.8 6
158.0966 871644.4 1
171.0554 15046592 24
172.0394 80054200 132
182.0963 2319645.8 3
187.0868 5201098 8
200.1069 6224241 10
202.1232 3642637.8 6
215.0817 474432480 785
225.1389 1759560.9 2
227.118 16016331 26
228.1019 44595972 73
243.1492 4766746.5 7
245.129 1115245.5 1
253.1337 5278720 8
271.1442 603366528 999
344.2344 1784272 2
//
