ACCESSION: MSBNK-Eawag-EQ329405
RECORD_TITLE: Dibucaine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-014i-0900000000-cbd25496ff6fc8a2fa36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.28
63.0229 C5H3+ 1 63.0229 -0.74
70.0287 C3H4NO+ 1 70.0287 0
72.0808 C4H10N+ 1 72.0808 0.06
74.0964 C4H12N+ 1 74.0964 0.06
86.0965 C5H12N+ 1 86.0964 0.28
89.0385 C7H5+ 1 89.0386 -0.86
100.1121 C6H14N+ 1 100.1121 0.54
115.0414 C8H5N+ 1 115.0417 -2.18
115.0544 C9H7+ 1 115.0542 1.42
116.0495 C8H6N+ 1 116.0495 0.12
117.0571 C8H7N+ 1 117.0573 -1.29
118.0652 C8H8N+ 1 118.0651 0.63
128.0496 C9H6N+ 1 128.0495 0.58
130.0652 C9H8N+ 1 130.0651 0.8
131.0729 C9H9N+ 1 131.073 -0.69
132.0445 C8H6NO+ 1 132.0444 0.76
132.0809 C9H10N+ 1 132.0808 0.79
134.0601 C8H8NO+ 1 134.06 0.22
142.0652 C10H8N+ 1 142.0651 0.52
143.0607 C9H7N2+ 1 143.0604 2.27
143.0729 C10H9N+ 1 143.073 -0.63
144.0445 C9H6NO+ 1 144.0444 0.9
145.0522 C9H7NO+ 1 145.0522 0.17
146.0601 C9H8NO+ 1 146.06 0.2
149.0473 C8H7NO2+ 1 149.0471 0.87
153.0448 C10H5N2+ 1 153.0447 0.82
154.0651 C11H8N+ 1 154.0651 -0.1
155.0603 C10H7N2+ 1 155.0604 -0.22
156.0445 C10H6NO+ 1 156.0444 0.45
157.0888 C11H11N+ 1 157.0886 1.08
158.0601 C10H8NO+ 1 158.06 0.19
158.0965 C11H12N+ 1 158.0964 0.72
159.068 C10H9NO+ 1 159.0679 1.16
159.0918 C10H11N2+ 1 159.0917 0.98
160.0758 C10H10NO+ 1 160.0757 0.44
162.055 C9H8NO2+ 1 162.055 0.28
167.073 C12H9N+ 1 167.073 0.18
169.076 C11H9N2+ 1 169.076 -0.15
170.0601 C11H8NO+ 1 170.06 0.53
171.0554 C10H7N2O+ 1 171.0553 0.41
172.0393 C10H6NO2+ 1 172.0393 0.09
177.0422 C9H7NO3+ 1 177.042 0.99
182.0964 C13H12N+ 1 182.0964 -0.31
183.1044 C13H13N+ 1 183.1043 0.98
184.0756 C12H10NO+ 1 184.0757 -0.49
185.071 C11H9N2O+ 1 185.0709 0.38
186.0793 C11H10N2O+ 1 186.0788 2.77
187.0867 C11H11N2O+ 1 187.0866 0.81
189.066 C10H9N2O2+ 1 189.0659 0.93
197.0712 C12H9N2O+ 1 197.0709 1.42
198.1275 C14H16N+ 1 198.1277 -1.09
199.1231 C13H15N2+ 1 199.123 0.38
200.107 C13H14NO+ 1 200.107 0.1
215.0817 C12H11N2O2+ 1 215.0815 1
225.1387 C15H17N2+ 1 225.1386 0.51
227.1182 C14H15N2O+ 1 227.1179 1.23
228.1023 C14H14NO2+ 1 228.1019 1.73
243.1494 C15H19N2O+ 1 243.1492 0.91
271.1445 C16H19N2O2+ 1 271.1441 1.31
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
57.0699 10352576 22
63.0229 1094685 2
70.0287 2101684.5 4
72.0808 10652384 22
74.0964 9937938 21
86.0965 889026.2 1
89.0385 7218185.5 15
100.1121 14613105 31
115.0414 827278.2 1
115.0544 1205360.2 2
116.0495 465166656 999
117.0571 1037251 2
118.0652 1873853.4 4
128.0496 6037418 12
130.0652 8256320.5 17
131.0729 484224.6 1
132.0445 2735120.5 5
132.0809 1201512.4 2
134.0601 2438564.2 5
142.0652 2507957.5 5
143.0607 3256054.8 6
143.0729 2674380.8 5
144.0445 236477008 507
145.0522 4841401.5 10
146.0601 14216534 30
149.0473 1090128.8 2
153.0448 3691647.2 7
154.0651 849316.6 1
155.0603 499803.3 1
156.0445 1351399.6 2
157.0888 2515203.8 5
158.0601 7188666.5 15
158.0965 919342.6 1
159.068 2059056 4
159.0918 885907.1 1
160.0758 5811112 12
162.055 3838159 8
167.073 2555531.2 5
169.076 2308275.8 4
170.0601 7099966 15
171.0554 56300728 120
172.0393 120735072 259
177.0422 1371216.2 2
182.0964 1680719.5 3
183.1044 1031101.9 2
184.0756 755718.1 1
185.071 1119999.6 2
186.0793 1537522.4 3
187.0867 9564010 20
189.066 501023.8 1
197.0712 1136702.4 2
198.1275 980968.5 2
199.1231 1518715.4 3
200.107 4417514 9
215.0817 88187344 189
225.1387 471008.7 1
227.1182 1971260.8 4
228.1023 2342080.8 5
243.1494 1268370.6 2
271.1445 2880991.5 6
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