ACCESSION: MSBNK-Eawag-EQ01077306
RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10773
CH$NAME: Tropicamide
CH$NAME: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H20N2O2
CH$EXACT_MASS: 284.1524779
CH$SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
CH$LINK: CAS 5325-76-8
CH$LINK: CHEBI 9757
CH$LINK: KEGG D00397
CH$LINK: PUBCHEM CID:5593
CH$LINK: INCHIKEY BGDKAVGWHJFAGW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5391
AC$INSTRUMENT: Exploris 240 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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312
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 3.452 min
MS$FOCUSED_ION: BASE_PEAK 285.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0536-9700000000-9283a7cc307f06f01a22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.02
  65.0387 C5H5+ 1 65.0386 1.92
  77.0388 C6H5+ 1 77.0386 3.41
  79.0417 C5H5N+ 1 79.0417 0.52
  79.0542 C6H7+ 1 79.0542 -0.58
  80.0495 C5H6N+ 1 80.0495 0.74
  91.0543 C7H7+ 1 91.0542 1.09
  92.0496 C6H6N+ 1 92.0495 1.79
  93.0573 C6H7N+ 1 93.0573 0.53
  94.0652 C6H8N+ 1 94.0651 0.52
  95.0493 C6H7O+ 1 95.0491 1.29
  103.0542 C8H7+ 1 103.0542 0.17
  106.065 C7H8N+ 1 106.0651 -1.23
  107.0604 C6H7N2+ 1 107.0604 0.28
  108.0682 C6H8N2+ 1 108.0682 -0.02
  118.0648 C8H8N+ 1 118.0651 -2.68
  120.0683 C7H8N2+ 1 120.0682 0.92
  121.065 C8H9O+ 1 121.0648 1.86
  135.0916 C8H11N2+ 1 135.0917 -0.4
  182.0968 C13H12N+ 1 182.0964 2.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0652 9589376 98
  65.0387 3074248 31
  77.0388 2054319.6 21
  79.0417 4089447.5 42
  79.0542 7200349 74
  80.0495 62339088 642
  91.0543 22017436 226
  92.0496 7016177.5 72
  93.0573 96935936 999
  94.0652 3749060 38
  95.0493 1532533.6 15
  103.0542 59037836 608
  106.065 2010524.5 20
  107.0604 62679524 645
  108.0682 17349870 178
  118.0648 4953950 51
  120.0683 2600091.5 26
  121.065 5155836 53
  135.0916 15202217 156
  182.0968 3181304.2 32
//
