ACCESSION: MSBNK-Eawag-EQ01076405
RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-00di-9200000000-d8b77295e85df91c6d82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0573 C3H7N+ 1 57.0573 -0.51
  67.0542 C5H7+ 1 67.0542 -0.03
  70.0652 C4H8N+ 1 70.0651 0.68
  72.0808 C4H10N+ 1 72.0808 -0.11
  79.0541 C6H7+ 1 79.0542 -1.04
  85.0648 C5H9O+ 1 85.0648 0.39
  90.0913 C4H12NO+ 1 90.0913 -0.47
  91.0542 C7H7+ 1 91.0542 0.09
  107.049 C7H7O+ 1 107.0491 -1.04
  115.0543 C9H7+ 1 115.0542 0.71
  129.0699 C10H9+ 1 129.0699 0.09
  142.0772 C11H10+ 1 142.0777 -3.4
  157.101 C12H13+ 1 157.1012 -1.44
  163.075 C10H11O2+ 1 163.0754 -1.94
  202.0777 C16H10+ 1 202.0777 -0.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0573 2509960.8 14
  67.0542 12911072 74
  70.0652 8511048 49
  72.0808 172222064 999
  79.0541 6518012.5 37
  85.0648 14420284 83
  90.0913 17182058 99
  91.0542 81985944 475
  107.049 3429456.8 19
  115.0543 10965671 63
  129.0699 59559560 345
  142.0772 4935428.5 28
  157.101 12674180 73
  163.075 4728910 27
  202.0777 29235462 169
//
