ACCESSION: MSBNK-Eawag-EQ01077305
RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-052f-9800000000-78140effaa0f89fb54fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.7
  79.0542 C6H7+ 1 79.0542 -0.87
  80.0495 C5H6N+ 1 80.0495 0.07
  91.0542 C7H7+ 1 91.0542 -0.34
  92.0494 C6H6N+ 1 92.0495 -0.45
  93.0573 C6H7N+ 1 93.0573 -0.05
  103.0543 C8H7+ 1 103.0542 0.24
  107.0604 C6H7N2+ 1 107.0604 -0.08
  108.0682 C6H8N2+ 1 108.0682 -0.44
  118.065 C8H8N+ 1 118.0651 -1.2
  121.0648 C8H9O+ 1 121.0648 -0.09
  135.0917 C8H11N2+ 1 135.0917 -0.18
  182.0962 C13H12N+ 1 182.0964 -1.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0652 14312748 188
  79.0542 5881849 77
  80.0495 45782492 603
  91.0542 16443275 216
  92.0494 9845752 129
  93.0573 75792192 999
  103.0543 36282884 478
  107.0604 57474628 757
  108.0682 15442689 203
  118.065 6345878 83
  121.0648 9437029 124
  135.0917 29653300 390
  182.0962 4764496.5 62
//