ACCESSION: MSBNK-Eawag-EQ01077303
RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-052r-2490000000-7525b4e97ed88c1ce786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.09
  80.0495 C5H6N+ 1 80.0495 0.83
  91.0541 C7H7+ 1 91.0542 -1.34
  92.0496 C6H6N+ 1 92.0495 0.87
  93.0573 C6H7N+ 1 93.0573 0.53
  107.0603 C6H7N2+ 1 107.0604 -0.65
  108.0681 C6H8N2+ 1 108.0682 -0.65
  121.0648 C8H9O+ 1 121.0648 0.04
  135.0917 C8H11N2+ 1 135.0917 -0.18
  136.0996 C8H12N2+ 1 136.0995 0.53
  137.1074 C8H13N2+ 1 137.1073 0.34
  146.0963 C10H12N+ 1 146.0964 -0.53
  182.0964 C13H12N+ 1 182.0964 -0.3
  196.1115 C14H14N+ 1 196.1121 -2.95
  226.1097 C14H14N2O+ 1 226.1101 -1.45
  238.1098 C15H14N2O+ 1 238.1101 -1.08
  255.1493 C16H19N2O+ 1 255.1492 0.26
  267.1493 C17H19N2O+ 1 267.1492 0.32
  285.1599 C17H21N2O2+ 1 285.1598 0.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0651 9598676 75
  80.0495 12370203 97
  91.0541 3032753.5 23
  92.0496 19664906 155
  93.0573 17801358 140
  107.0603 11946785 94
  108.0681 4575761 36
  121.0648 8628049 68
  135.0917 58204132 459
  136.0996 11524546 90
  137.1074 18532310 146
  146.0963 2026327 15
  182.0964 5525978 43
  196.1115 3412927.2 26
  226.1097 9165351 72
  238.1098 1887074.1 14
  255.1493 126523472 999
  267.1493 12847184 101
  285.1599 109453984 864
//
