ACCESSION: MSBNK-Eawag-EQ01097206
RECORD_TITLE: Chloroprocaine; 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 10972
CH$NAME: Chloroprocaine
CH$NAME: 2-(diethylamino)ethyl 4-azanyl-2-chloranyl-benzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H19ClN2O2
CH$EXACT_MASS: 270.1135055
CH$SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl
CH$IUPAC: InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3
CH$LINK: CAS 133-16-4
CH$LINK: CHEBI 3636
CH$LINK: KEGG C07877
CH$LINK: PUBCHEM CID:8612
CH$LINK: INCHIKEY VDANGULDQQJODZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8293
AC$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 50-298
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 2.385 min
MS$FOCUSED_ION: BASE_PEAK 271.1203
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1208
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$SPLASH: splash10-0udi-3900000000-7b0cd0f8f295da6c267f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 -0.33
  90.0337 C6H4N+ 1 90.0338 -1.18
  91.0418 C6H5N+ 1 91.0417 1.54
  98.9995 C5H4Cl+ 1 98.9996 -0.76
  100.112 C6H14N+ 1 100.1121 -0.46
  108.0444 C6H6NO+ 2 108.0444 0.26
  109.0521 C6H7NO+ 1 109.0522 -1.14
  126.0104 C6H5ClN+ 2 126.0105 -1.08
  144.0208 C6H7ClNO+ 2 144.0211 -1.63
  154.0053 C7H5ClNO+ 2 154.0054 -0.69
  198.0319 C9H9ClNO2+ 1 198.0316 1.27
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0808 51615116 273
  90.0337 23404940 123
  91.0418 2890187.5 15
  98.9995 27855200 147
  100.112 42904496 227
  108.0444 2236911.8 11
  109.0521 3873347.2 20
  126.0104 45651968 241
  144.0208 23428900 124
  154.0053 188602528 999
  198.0319 2044747.1 10
//
