ACCESSION: MSBNK-Eawag-EQ01097208
RECORD_TITLE: Chloroprocaine; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-006w-9000000000-3743234bd9d3341bc717
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.86
  64.018 C4H2N+ 1 64.0182 -2.18
  72.0808 C4H10N+ 1 72.0808 0.1
  72.9839 C3H2Cl+ 1 72.984 -0.89
  90.0337 C6H4N+ 1 90.0338 -1.35
  91.0415 C6H5N+ 1 91.0417 -1.14
  98.9995 C5H4Cl+ 1 98.9996 -0.99
  126.0104 C6H5ClN+ 2 126.0105 -0.54
  144.0212 C6H7ClNO+ 2 144.0211 0.7
  154.0054 C7H5ClNO+ 2 154.0054 0.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.0229 53284712 365
  64.018 7642515.5 52
  72.0808 3784121.8 25
  72.9839 87041224 596
  90.0337 59354272 406
  91.0415 23936196 164
  98.9995 145690096 999
  126.0104 13959737 95
  144.0212 3603389.5 24
  154.0054 5920184.5 40
//
