ACCESSION: MSBNK-Eawag-EQ01097207
RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0005-9300000000-2e8efe022c8206e41225
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.25
  72.0807 C4H10N+ 1 72.0808 -0.64
  72.9839 C3H2Cl+ 1 72.984 -0.78
  81.0335 C5H5O+ 1 81.0335 -0.1
  90.0338 C6H4N+ 1 90.0338 -0.42
  91.0417 C6H5N+ 1 91.0417 0.28
  98.9996 C5H4Cl+ 1 98.9996 -0.37
  108.0445 C6H6NO+ 2 108.0444 0.9
  126.0104 C6H5ClN+ 2 126.0105 -0.9
  154.0053 C7H5ClNO+ 2 154.0054 -0.79
  203.0833 C10H16ClO2+ 1 203.0833 -0.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0229 22347826 184
  72.0807 20297426 167
  72.9839 13421213 111
  81.0335 3822289.2 31
  90.0338 77549720 641
  91.0417 16500877 136
  98.9996 120741984 999
  108.0445 5354289 44
  126.0104 46103020 381
  154.0053 55059076 455
  203.0833 10442011 86
//
