ACCESSION: MSBNK-Eawag-EQ01165102
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11651

CH$NAME: Chlorprothixene
CH$NAME: 3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₈ClNS
CH$EXACT_MASS: 315.084848256
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3
CH$LINK: PUBCHEM CID:2729
CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2628

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-343
AC$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 10.058 min

MS$FOCUSED_ION: BASE_PEAK 316.0919
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0921
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 3.11.2

PK$SPLASH: splash10-014i-0049000000-846612fbf568234cdb39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.02
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0808 C4H10N+ 1 72.0808 0.99
  84.0809 C5H10N+ 1 84.0808 1.41
  85.0888 C5H11N+ 1 85.0886 2.16
  231.0029 C13H8ClS+ 1 231.003 -0.36
  235.0579 C16H11S+ 1 235.0576 1.09
  236.0657 C16H12S+ 1 236.0654 1.36
  238.0544 C16H11Cl+ 1 238.0544 0.25
  245.0185 C14H10ClS+ 1 245.0186 -0.48
  271.0343 C16H12ClS+ 1 271.0343 0.23
  273.0499 C16H14ClS+ 1 273.0499 -0.07
  316.0921 C18H19ClNS+ 1 316.0921 -0.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.0651 1736087 26
  70.0651 408248.7 6
  72.0808 262404.2 4
  84.0809 1962418.1 30
  85.0888 552631.2 8
  231.0029 4238653 65
  235.0579 588209.6 9
  236.0657 1028614.8 15
  238.0544 310070.5 4
  245.0185 1247521.2 19
  271.0343 18684694 287
  273.0499 5268064.5 80
  316.0921 64975964 999
//