ACCESSION: MSBNK-UFZ-WANA2276237762PH
RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Tetracain
CH$NAME: Tetracaine
CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H24N2O2
CH$EXACT_MASS: 264.183778008
CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
CH$LINK: CAS
94-24-6
CH$LINK: CHEBI
9468
CH$LINK: KEGG
D00551
CH$LINK: PUBCHEM
CID:5411
CH$LINK: INCHIKEY
GKCBAIGFKIBETG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5218
CH$LINK: COMPTOX
DTXSID1043883
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.272 min
MS$FOCUSED_ION: BASE_PEAK 265.1919
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38824324
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00b9-5900000000-3874de4ff2f9e4a95299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.65
56.0493 C3H6N+ 1 56.0495 -3.59
57.057 C3H7N+ 1 57.0573 -4.56
57.0697 C4H9+ 1 57.0699 -3.67
65.0384 C5H5+ 1 65.0386 -2.32
70.065 C4H8N+ 1 70.0651 -1.84
72.0807 C4H10N+ 1 72.0808 -1.49
79.0542 C6H7+ 1 79.0542 -0.84
91.0543 C7H7+ 1 91.0542 0.27
92.0495 C6H6N+ 1 92.0495 0.12
93.0573 C6H7N+ 1 93.0573 -0.13
93.0698 C7H9+ 1 93.0699 -0.33
94.0651 C6H8N+ 1 94.0651 0.1
105.0573 C7H7N+ 1 105.0573 0.09
106.0651 C7H8N+ 1 106.0651 -0.13
110.06 C6H8NO+ 1 110.06 0.02
118.0651 C8H8N+ 1 118.0651 0.02
119.0729 C8H9N+ 1 119.073 -0.05
119.0856 C9H11+ 1 119.0855 0.44
120.0444 C7H6NO+ 1 120.0444 -0.11
131.0854 C10H11+ 1 131.0855 -1.01
132.0808 C9H10N+ 1 132.0808 0.52
133.0521 C8H7NO+ 1 133.0522 -0.56
133.0885 C9H11N+ 1 133.0886 -0.62
146.0961 C10H12N+ 1 146.0964 -2.29
148.1121 C10H14N+ 1 148.1121 0.42
176.107 C11H14NO+ 1 176.107 0.2
220.1332 C13H18NO2+ 1 220.1332 0.01
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.054 8453.6 2
56.0493 12372.3 2
57.057 9844.4 2
57.0697 62594.3 14
65.0384 94263 22
70.065 74343.9 17
72.0807 2014580.9 478
79.0542 45860.8 10
91.0543 33115.3 7
92.0495 1024924.9 243
93.0573 16127.5 3
93.0698 11238.3 2
94.0651 37699 8
105.0573 353872 84
106.0651 241362.2 57
110.06 80736.7 19
118.0651 51595.1 12
119.0729 51836.6 12
119.0856 10225 2
120.0444 929566.1 220
131.0854 16211.6 3
132.0808 11061.6 2
133.0521 9859.3 2
133.0885 40751.3 9
146.0961 6578.5 1
148.1121 131403 31
176.107 4203422 999
220.1332 67699.4 16
//
