ACCESSION: MSBNK-UFZ-WANA2276213166PH
RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-004i-3900000000-9a8ca011428ab920d7da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.07
  65.0384 C5H5+ 1 65.0386 -2.32
  70.0651 C4H8N+ 1 70.0651 -0.97
  72.0807 C4H10N+ 1 72.0808 -1.7
  79.0542 C6H7+ 1 79.0542 -0.74
  91.0539 C7H7+ 1 91.0542 -3.17
  92.0495 C6H6N+ 1 92.0495 -0.05
  94.0652 C6H8N+ 1 94.0651 0.59
  105.0573 C7H7N+ 1 105.0573 0.09
  106.0651 C7H8N+ 1 106.0651 -0.41
  110.06 C6H8NO+ 1 110.06 -0.61
  118.0651 C8H8N+ 1 118.0651 0.02
  119.0729 C8H9N+ 1 119.073 -0.37
  120.0444 C7H6NO+ 1 120.0444 -0.23
  131.0855 C10H11+ 1 131.0855 -0.2
  133.0885 C9H11N+ 1 133.0886 -0.39
  148.1121 C10H14N+ 1 148.1121 0.11
  176.107 C11H14NO+ 1 176.107 0.02
  220.1333 C13H18NO2+ 1 220.1332 0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0696 29045.9 2
  65.0384 61456 5
  70.0651 72953.6 6
  72.0807 3794904 334
  79.0542 41207.2 3
  91.0539 27500.3 2
  92.0495 795139.9 70
  94.0652 21459.5 1
  105.0573 217663.6 19
  106.0651 227996.3 20
  110.06 66146.7 5
  118.0651 29567 2
  119.0729 34169.1 3
  120.0444 898079.6 79
  131.0855 17251.8 1
  133.0885 30364 2
  148.1121 184432.9 16
  176.107 11340719 999
  220.1333 399556.2 35
//