ACCESSION: MSBNK-Eawag-EQ01076408
RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-00kf-9110000000-354b4c934394ecd9895d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.49
  57.0572 C3H7N+ 1 57.0573 -1.11
  57.0699 C4H9+ 1 57.0699 0.24
  65.0385 C5H5+ 1 65.0386 -0.49
  67.0542 C5H7+ 1 67.0542 0.2
  70.0651 C4H8N+ 1 70.0651 -0.95
  72.0807 C4H10N+ 1 72.0808 -0.85
  77.0387 C6H5+ 1 77.0386 0.96
  79.0541 C6H7+ 1 79.0542 -1.91
  91.0542 C7H7+ 1 91.0542 -0.42
  95.0492 C6H7O+ 1 95.0491 0.24
  115.0541 C9H7+ 1 115.0542 -1.41
  127.054 C10H7+ 1 127.0542 -1.58
  128.0617 C10H8+ 1 128.0621 -2.41
  129.07 C10H9+ 1 129.0699 0.92
  141.0703 C11H9+ 1 141.0699 3.07
  202.0777 C16H10+ 1 202.0777 -0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 11165713 150
  57.0572 6005427 80
  57.0699 2038465.4 27
  65.0385 30657092 412
  67.0542 12175865 163
  70.0651 11016180 148
  72.0807 19288446 259
  77.0387 2391373.5 32
  79.0541 6450126 86
  91.0542 74247440 999
  95.0492 5619994.5 75
  115.0541 8377587 112
  127.054 1776028.6 23
  128.0617 14656952 197
  129.07 3261222.8 43
  141.0703 2981300.8 40
  202.0777 28923062 389
//
