ACCESSION: MSBNK-Eawag-EQ01077304
RECORD_TITLE: Tropicamide; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4u-6920000000-92c677ba8228015d7c2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.71
  58.0651 C3H8N+ 1 58.0651 -0.62
  79.0542 C6H7+ 1 79.0542 0.1
  80.0495 C5H6N+ 1 80.0495 0.45
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0573 C6H7N+ 1 93.0573 0.36
  94.0654 C6H8N+ 1 94.0651 2.47
  103.0541 C8H7+ 1 103.0542 -1.68
  107.0604 C6H7N2+ 1 107.0604 0.21
  108.0682 C6H8N2+ 1 108.0682 0.33
  118.0653 C8H8N+ 1 118.0651 1.71
  121.0648 C8H9O+ 1 121.0648 0.29
  135.0917 C8H11N2+ 1 135.0917 -0.18
  136.0997 C8H12N2+ 1 136.0995 1.2
  137.1074 C8H13N2+ 1 137.1073 0.34
  146.0967 C10H12N+ 1 146.0964 1.56
  176.0945 C10H12N2O+ 1 176.0944 0.54
  182.0964 C13H12N+ 1 182.0964 0.12
  226.1101 C14H14N2O+ 1 226.1101 0.17
  255.1492 C16H19N2O+ 1 255.1492 -0.04
  285.1602 C17H21N2O2+ 1 285.1598 1.57
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0496 1467656.6 25
  58.0651 20370784 360
  79.0542 4879535.5 86
  80.0495 38802464 686
  91.0542 11746793 207
  92.0495 15612414 276
  93.0573 53640252 949
  94.0654 3335056.2 59
  103.0541 15504772 274
  107.0604 48486976 858
  108.0682 14305104 253
  118.0653 5033329.5 89
  121.0648 19628548 347
  135.0917 56438100 999
  136.0997 10798086 191
  137.1074 16270534 288
  146.0967 2439631.8 43
  176.0945 1647147 29
  182.0964 8396693 148
  226.1101 6162540 109
  255.1492 37895744 670
  285.1602 5605498 99
//
