ACCESSION: MSBNK-Eawag-EQ01165109
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-1920000000-9df020a79107d6c8f697
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.67
  68.0496 C4H6N+ 1 68.0495 1.75
  68.9793 C3HS+ 1 68.9793 -0.91
  70.0652 C4H8N+ 1 70.0651 1.74
  77.0386 C6H5+ 1 77.0386 0.29
  84.0809 C5H10N+ 1 84.0808 1.78
  89.0385 C7H5+ 1 89.0386 -1.02
  102.0465 C8H6+ 1 102.0464 1.39
  115.0547 C9H7+ 1 115.0542 4
  139.0543 C11H7+ 1 139.0542 0.52
  150.0464 C12H6+ 1 150.0464 0.28
  151.0542 C12H7+ 1 151.0542 -0.11
  152.0621 C12H8+ 1 152.0621 0.51
  163.0543 C13H7+ 1 163.0542 0.23
  164.0623 C13H8+ 1 164.0621 1.62
  165.0699 C13H9+ 1 165.0699 -0.05
  169.0106 C11H5S+ 1 169.0106 -0.23
  169.065 C9H12ClN+ 1 169.0653 -1.43
  176.0621 C14H8+ 1 176.0621 0
  187.054 C15H7+ 1 187.0542 -1.19
  188.0626 C15H8+ 1 188.0621 2.8
  189.0701 C15H9+ 1 189.0699 0.93
  195.0261 C13H7S+ 1 195.0263 -0.87
  200.0624 C16H8+ 1 200.0621 1.76
  201.0699 C16H9+ 1 201.0699 -0.06
  202.0776 C16H10+ 1 202.0777 -0.36
  208.0344 C14H8S+ 1 208.0341 1.3
  219.0264 C15H7S+ 1 219.0263 0.5
  220.034 C15H8S+ 1 220.0341 -0.4
  221.0421 C15H9S+ 1 221.0419 0.78
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0652 1137252.6 338
  68.0496 385319.2 114
  68.9793 573562.6 170
  70.0652 503955.4 149
  77.0386 275138.3 81
  84.0809 300184 89
  89.0385 359433.6 106
  102.0465 572691 170
  115.0547 566978.1 168
  139.0543 441956.8 131
  150.0464 1676581.6 498
  151.0542 1495259.9 444
  152.0621 2973719.5 884
  163.0543 2445406.2 727
  164.0623 749705.5 223
  165.0699 1238037.8 368
  169.0106 346735.8 103
  169.065 952108.4 283
  176.0621 3356983 999
  187.054 823338.3 245
  188.0626 643219.1 191
  189.0701 2370858.5 705
  195.0261 1012877.8 301
  200.0624 1118122.4 332
  201.0699 879797.6 261
  202.0776 2068215.6 615
  208.0344 416756.9 124
  219.0264 1275148.4 379
  220.034 239259.4 71
  221.0421 331280.9 98
//