ACCESSION: MSBNK-Eawag-EQ01076403
RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 25%; 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 25 % (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$SPLASH: splash10-00di-9310000000-339713c7f051c9a08af6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -0.64
  85.0648 C5H9O+ 1 85.0648 0.12
  90.0913 C4H12NO+ 1 90.0913 -0.47
  91.0541 C7H7+ 1 91.0542 -1
  129.0699 C10H9+ 1 129.0699 -0.03
  157.1011 C12H13+ 1 157.1012 -0.66
  163.0752 C10H11O2+ 1 163.0754 -1.1
  185.0962 C13H13O+ 1 185.0961 0.82
  202.0777 C16H10+ 1 202.0777 0.22
  229.1222 C15H17O2+ 1 229.1223 -0.39
  274.18 C17H24NO2+ 1 274.1802 -0.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0807 226205104 999
  85.0648 5994002 26
  90.0913 30903808 136
  91.0541 20605538 91
  129.0699 22633196 99
  157.1011 59169544 261
  163.0752 13117631 57
  185.0962 2675239 11
  202.0777 33293628 147
  229.1222 19521008 86
  274.18 9070674 40
//
