ACCESSION: MSBNK-UFZ-WANA227625AF82PH
RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-00fu-7900000000-5cc6a78a9b19d9fb0221
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.41
56.0493 C3H6N+ 1 56.0495 -3.52
57.0571 C3H7N+ 1 57.0573 -4.16
57.0697 C4H9+ 1 57.0699 -3.67
65.0384 C5H5+ 1 65.0386 -2.09
70.065 C4H8N+ 1 70.0651 -1.3
72.0807 C4H10N+ 1 72.0808 -1.07
79.0542 C6H7+ 1 79.0542 -0.26
91.0544 C7H7+ 1 91.0542 1.44
92.0495 C6H6N+ 1 92.0495 0.45
93.0572 C6H7N+ 1 93.0573 -0.79
93.0698 C7H9+ 1 93.0699 -0.98
94.0651 C6H8N+ 1 94.0651 0.1
105.0573 C7H7N+ 1 105.0573 0.46
106.0652 C7H8N+ 1 106.0651 0.38
110.0601 C6H8NO+ 1 110.06 0.36
118.0652 C8H8N+ 1 118.0651 0.41
119.073 C8H9N+ 1 119.073 0.53
119.0856 C9H11+ 1 119.0855 0.89
120.0444 C7H6NO+ 1 120.0444 0.28
131.0857 C10H11+ 1 131.0855 1.32
132.0811 C9H10N+ 1 132.0808 2.26
133.0521 C8H7NO+ 1 133.0522 -0.9
133.0887 C9H11N+ 1 133.0886 0.75
146.0963 C10H12N+ 1 146.0964 -1.14
148.1122 C10H14N+ 1 148.1121 0.62
176.1071 C11H14NO+ 1 176.107 0.63
220.1332 C13H18NO2+ 1 220.1332 -0.06
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.054 6790.7 4
56.0493 13708.7 9
57.0571 14630.2 9
57.0697 67081.8 45
65.0384 125461.4 84
70.065 68578.9 46
72.0807 1216943.9 819
79.0542 37406.4 25
91.0544 29911.1 20
92.0495 952977.6 641
93.0572 14032.3 9
93.0698 10375.9 6
94.0651 21227.2 14
105.0573 386428.7 260
106.0652 168307.9 113
110.0601 76882.1 51
118.0652 52580.9 35
119.073 39037.7 26
119.0856 6978.4 4
120.0444 685056 461
131.0857 8290.1 5
132.0811 15815.5 10
133.0521 7873.3 5
133.0887 28174.3 18
146.0963 6310.3 4
148.1122 59862.7 40
176.1071 1483406.9 999
220.1332 11290.8 7
//
