ACCESSION: MSBNK-Eawag-EQ01077308
RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-000x-9100000000-b7bd193e7073cd8d7f5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.38
  53.0386 C4H5+ 1 53.0386 0.38
  65.0386 C5H5+ 1 65.0386 0.75
  66.0464 C5H6+ 1 66.0464 -0.16
  67.0417 C4H5N+ 1 67.0417 0.94
  77.0387 C6H5+ 1 77.0386 1.13
  78.0341 C5H4N+ 1 78.0338 3.82
  79.0418 C5H5N+ 1 79.0417 1.68
  80.0495 C5H6N+ 1 80.0495 0.55
  90.0465 C7H6+ 1 90.0464 0.68
  91.0543 C7H7+ 1 91.0542 0.92
  92.0496 C6H6N+ 1 92.0495 1.12
  93.0574 C6H7N+ 1 93.0573 0.69
  95.0492 C6H7O+ 1 95.0491 0.73
  96.0445 C5H6NO+ 1 96.0444 0.74
  103.0543 C8H7+ 1 103.0542 0.54
  105.0446 C6H5N2+ 1 105.0447 -1.06
  107.0604 C6H7N2+ 1 107.0604 0.42
  119.0604 C7H7N2+ 1 119.0604 0.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 6709618.5 83
  53.0386 9754497 121
  65.0386 11470426 142
  66.0464 8130061.5 101
  67.0417 13412898 166
  77.0387 27367748 340
  78.0341 1737375.5 21
  79.0418 10735845 133
  80.0495 80383856 999
  90.0465 1494751.4 18
  91.0543 14486929 180
  92.0496 20534800 255
  93.0574 58252960 723
  95.0492 18168204 225
  96.0445 1721536.6 21
  103.0543 16147566 200
  105.0446 8144272 101
  107.0604 16733594 207
  119.0604 4558576 56
//