ACCESSION: MSBNK-Eawag-EQ01077309
RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [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 80 % (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 3.277 min
MS$FOCUSED_ION: BASE_PEAK 285.1592
MS$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$SPLASH: splash10-0fsl-9000000000-427f1e746ccf1ad7d682
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.09
  51.0229 C4H3+ 1 51.0229 -0.99
  53.0385 C4H5+ 1 53.0386 -1.07
  65.0385 C5H5+ 1 65.0386 -1.43
  66.0464 C5H6+ 1 66.0464 -0.78
  67.0416 C4H5N+ 1 67.0417 -1.24
  77.0385 C6H5+ 1 77.0386 -1.51
  78.034 C5H4N+ 1 78.0338 2.19
  79.0416 C5H5N+ 1 79.0417 -0.33
  80.0494 C5H6N+ 1 80.0495 -1.06
  91.0541 C7H7+ 1 91.0542 -1.09
  92.0494 C6H6N+ 1 92.0495 -1.19
  93.0572 C6H7N+ 1 93.0573 -1.24
  95.0491 C6H7O+ 1 95.0491 -0.65
  103.0541 C8H7+ 1 103.0542 -1.23
  105.0445 C6H5N2+ 1 105.0447 -1.95
  107.0603 C6H7N2+ 1 107.0604 -0.85
  111.0318 C5H5NO2+ 1 111.0315 2.81
  119.0603 C7H7N2+ 1 119.0604 -0.94
  202.0775 C16H10+ 1 202.0777 -0.99
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 2046931.6 36
  51.0229 13824054 245
  53.0385 15796704 279
  65.0385 17315018 306
  66.0464 8777385 155
  67.0416 12872781 228
  77.0385 10456466 185
  78.034 1462238.9 25
  79.0416 7449422 132
  80.0494 56366300 999
  91.0541 7352434.5 130
  92.0494 18581420 329
  93.0572 25264930 447
  95.0491 15576719 276
  103.0541 3403223 60
  105.0445 10865293 192
  107.0603 5073584.5 89
  111.0318 913439.3 16
  119.0603 3390577.8 60
  202.0775 17759176 314
//
