ACCESSION: MSBNK-Eawag-EQ01076407
RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-006x-9110000000-6dcb1661f0b3a536e949
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.32
  57.0573 C3H7N+ 1 57.0573 -0.11
  57.0699 C4H9+ 1 57.0699 0.71
  65.0385 C5H5+ 1 65.0386 -0.84
  67.0542 C5H7+ 1 67.0542 -0.94
  70.0651 C4H8N+ 1 70.0651 -0.3
  72.0807 C4H10N+ 1 72.0808 -0.64
  79.0542 C6H7+ 1 79.0542 -0.36
  85.0647 C5H9O+ 1 85.0648 -0.69
  91.0542 C7H7+ 1 91.0542 -0.75
  95.0494 C6H7O+ 1 95.0491 2.97
  115.0542 C9H7+ 1 115.0542 -0.48
  116.0622 C9H8+ 1 116.0621 1.16
  128.0621 C10H8+ 1 128.0621 0.09
  129.0696 C10H9+ 1 129.0699 -1.92
  142.0778 C11H10+ 1 142.0777 0.68
  202.0777 C16H10+ 1 202.0777 0.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0495 7123866.5 69
  57.0573 7191307 70
  57.0699 3705234.2 36
  65.0385 10661889 104
  67.0542 21135134 207
  70.0651 17758612 174
  72.0807 67836040 665
  79.0542 10609847 104
  85.0647 4220242.5 41
  91.0542 101858568 999
  95.0494 2535854 24
  115.0542 9574936 93
  116.0622 4080241 40
  128.0621 12602060 123
  129.0696 15501168 152
  142.0778 3442648 33
  202.0777 30548716 299
//
