ACCESSION: MSBNK-Eawag-EQ01076409
RECORD_TITLE: Cyclopentolate; 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 10764
CH$NAME: Cyclopentolate
CH$NAME: 2-(dimethylamino)ethyl 2-(1-oxidanylcyclopentyl)-2-phenyl-ethanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H25NO3
CH$EXACT_MASS: 291.1834437
CH$SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O
CH$IUPAC: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
CH$LINK: CAS 512-15-2
CH$LINK: CHEBI 4024
CH$LINK: KEGG C06932
CH$LINK: PUBCHEM CID:2905
CH$LINK: INCHIKEY SKYSRIRYMSLOIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2802
AC$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 50-319
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 4.922 min
MS$FOCUSED_ION: BASE_PEAK 292.1903
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1907
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$SPLASH: splash10-0gbc-9120000000-30c0fb9f9e359d8ef1de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.13
  53.0387 C4H5+ 1 53.0386 3.17
  56.0495 C3H6N+ 1 56.0495 -0.09
  57.0575 C3H7N+ 1 57.0573 2.77
  65.0386 C5H5+ 1 65.0386 -0.14
  67.0543 C5H7+ 1 67.0542 0.77
  70.0652 C4H8N+ 1 70.0651 1.66
  72.0807 C4H10N+ 1 72.0808 -1.17
  77.0387 C6H5+ 1 77.0386 1.26
  79.0543 C6H7+ 1 79.0542 0.7
  91.0542 C7H7+ 1 91.0542 0.09
  95.049 C6H7O+ 1 95.0491 -1.69
  115.0542 C9H7+ 1 115.0542 -0.48
  128.062 C10H8+ 1 128.0621 -0.03
  202.0776 C16H10+ 1 202.0777 -0.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 5298256.5 146
  53.0387 2175477.2 60
  56.0495 10128823 279
  57.0575 3449323.5 95
  65.0386 36184852 999
  67.0543 5505655 152
  70.0652 3424593.2 94
  72.0807 4978886.5 137
  77.0387 3755600.5 103
  79.0543 2657879.2 73
  91.0542 33854140 934
  95.049 5804473 160
  115.0542 9261368 255
  128.062 9807462 270
  202.0776 28841286 796
//
