ACCESSION: MSBNK-Eawag-EQ01076406
RECORD_TITLE: Cyclopentolate; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-00dl-9110000000-eedbb0f9ec3948d7df2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.53
  57.0573 C3H7N+ 1 57.0573 -0.51
  57.0699 C4H9+ 1 57.0699 0.85
  67.0542 C5H7+ 1 67.0542 -0.48
  70.0651 C4H8N+ 1 70.0651 0.14
  72.0808 C4H10N+ 1 72.0808 -0.22
  79.0544 C6H7+ 1 79.0542 1.66
  85.0647 C5H9O+ 1 85.0648 -0.69
  90.0914 C4H12NO+ 1 90.0913 0.46
  91.0542 C7H7+ 1 91.0542 -0.25
  107.0494 C7H7O+ 1 107.0491 1.95
  115.054 C9H7+ 1 115.0542 -1.74
  116.0622 C9H8+ 1 116.0621 1.49
  129.0699 C10H9+ 1 129.0699 -0.15
  142.0779 C11H10+ 1 142.0777 1.11
  202.0777 C16H10+ 1 202.0777 0.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 2071529.2 15
  57.0573 4036904.8 30
  57.0699 2581716.8 19
  67.0542 17646322 134
  70.0651 11624228 88
  72.0808 131268456 999
  79.0544 8063282.5 61
  85.0647 8768266 66
  90.0914 8077671.5 61
  91.0542 82488008 627
  107.0494 2793895.5 21
  115.054 9940800 75
  116.0622 2187272 16
  129.0699 40086980 305
  142.0779 5083424 38
  202.0777 32975218 250
//
