ACCESSION: MSBNK-Eawag-EQ01165106
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00e9-3190000000-2105a48396e19376e50b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.24
  70.0651 C4H8N+ 1 70.0651 0.22
  72.0805 C4H10N+ 1 72.0808 -3.56
  84.0808 C5H10N+ 1 84.0808 -0.04
  85.0884 C5H11N+ 1 85.0886 -1.79
  115.0544 C9H7+ 1 115.0542 1.15
  128.0621 C10H8+ 1 128.0621 0.54
  149.0157 C9H6Cl+ 1 149.0153 3.18
  152.0616 C12H8+ 1 152.0621 -3.1
  162.0228 C10H7Cl+ 1 162.0231 -1.71
  165.0697 C13H9+ 1 165.0699 -0.98
  178.0774 C14H10+ 1 178.0777 -1.55
  195.0263 C13H7S+ 1 195.0263 -0.09
  196.0338 C13H8S+ 1 196.0341 -1.48
  199.0304 C13H8Cl+ 1 199.0309 -2.49
  202.0776 C16H10+ 1 202.0777 -0.36
  203.0855 C16H11+ 1 203.0855 -0.05
  208.034 C14H8S+ 1 208.0341 -0.39
  209.0416 C14H9S+ 1 209.0419 -1.48
  210.0497 C14H10S+ 1 210.0498 -0.37
  212.039 C14H9Cl+ 1 212.0387 1.32
  221.0419 C15H9S+ 1 221.0419 -0.12
  231.0029 C13H8ClS+ 1 231.003 -0.29
  234.0498 C16H10S+ 1 234.0498 0.24
  235.0576 C16H11S+ 1 235.0576 -0.08
  238.0539 C16H11Cl+ 1 238.0544 -2.19
  255.0034 C15H8ClS+ 1 255.003 1.58
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0651 3805998.8 226
  70.0651 8462878 504
  72.0805 224431.2 13
  84.0808 5734800.5 341
  85.0884 503297.1 29
  115.0544 309994.4 18
  128.0621 572001.1 34
  149.0157 270649.6 16
  152.0616 592540.1 35
  162.0228 204777.1 12
  165.0697 1087453.8 64
  178.0774 565734.4 33
  195.0263 1299114.5 77
  196.0338 2088848.1 124
  199.0304 1304754.5 77
  202.0776 2436131.8 145
  203.0855 2743421.8 163
  208.034 310277.5 18
  209.0416 963028.9 57
  210.0497 3163568.2 188
  212.039 601846.4 35
  221.0419 16773517 999
  231.0029 13064695 778
  234.0498 6216226 370
  235.0576 4821986 287
  238.0539 1067549.9 63
  255.0034 1558917.4 92
//