ACCESSION: MSBNK-Eawag-EQ01165105
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0089-2090000000-79bddd2ece133564474f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.11
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0808 C4H10N+ 1 72.0808 0.46
  84.0808 C5H10N+ 1 84.0808 0.69
  85.0885 C5H11N+ 1 85.0886 -0.62
  128.0625 C10H8+ 1 128.0621 3.64
  195.0261 C13H7S+ 1 195.0263 -1.03
  196.0338 C13H8S+ 1 196.0341 -1.72
  202.0782 C16H10+ 1 202.0777 2.29
  203.0856 C16H11+ 1 203.0855 0.48
  210.05 C14H10S+ 1 210.0498 0.86
  212.0393 C14H9Cl+ 1 212.0387 2.48
  221.0419 C15H9S+ 1 221.0419 -0.05
  231.0029 C13H8ClS+ 1 231.003 -0.16
  234.05 C16H10S+ 1 234.0498 1.02
  235.0577 C16H11S+ 1 235.0576 0.31
  236.0648 C16H12S+ 1 236.0654 -2.46
  238.0544 C16H11Cl+ 1 238.0544 0.25
  245.0184 C14H10ClS+ 1 245.0186 -1.1
  255.0023 C15H8ClS+ 1 255.003 -2.49
  256.0118 C15H9ClS+ 1 256.0108 3.8
  271.035 C16H12ClS+ 1 271.0343 2.59
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0651 3111937 195
  70.0651 7226980 454
  72.0808 401018.1 25
  84.0808 5612404 353
  85.0885 1473005.6 92
  128.0625 501049.2 31
  195.0261 255252 16
  196.0338 376199.7 23
  202.0782 839791.7 52
  203.0856 2618314.5 164
  210.05 4057975.8 255
  212.0393 554250.1 34
  221.0419 14385748 905
  231.0029 15876781 999
  234.05 3899410 245
  235.0577 6768252.5 425
  236.0648 1376161.6 86
  238.0544 2818050.5 177
  245.0184 722845.1 45
  255.0023 1081854.9 68
  256.0118 550958.3 34
  271.035 526624.6 33
//