ACCESSION: MSBNK-Eawag-EQ01165107
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fka-3690000000-8f452e4d2b3832c3ebd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.05
  70.0652 C4H8N+ 1 70.0651 0.43
  84.0808 C5H10N+ 1 84.0808 -0.13
  115.0546 C9H7+ 1 115.0542 3.21
  128.0625 C10H8+ 1 128.0621 3.52
  149.0151 C9H6Cl+ 1 149.0153 -1.12
  151.0546 C12H7+ 1 151.0542 2.42
  152.062 C12H8+ 1 152.0621 -0.29
  164.0619 C13H8+ 1 164.0621 -0.8
  165.0699 C13H9+ 1 165.0699 0.32
  176.062 C14H8+ 1 176.0621 -0.17
  177.07 C14H9+ 1 177.0699 0.86
  178.0782 C14H10+ 1 178.0777 2.82
  189.0697 C15H9+ 1 189.0699 -0.92
  195.0262 C13H7S+ 1 195.0263 -0.4
  196.0342 C13H8S+ 1 196.0341 0.38
  199.0311 C13H8Cl+ 1 199.0309 1.11
  202.0777 C16H10+ 1 202.0777 0.17
  203.0857 C16H11+ 1 203.0855 1.08
  208.0334 C14H8S+ 1 208.0341 -3.32
  209.0422 C14H9S+ 1 209.0419 1.22
  221.0421 C15H9S+ 1 221.0419 0.57
  231.0031 C13H8ClS+ 1 231.003 0.5
  233.0429 C16H9S+ 1 233.0419 4.16
  234.0498 C16H10S+ 1 234.0498 0.11
  235.0581 C16H11S+ 1 235.0576 1.93
  255.0031 C15H8ClS+ 1 255.003 0.44
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0651 3271595 286
  70.0652 5400928 472
  84.0808 3255211.5 284
  115.0546 437458.1 38
  128.0625 284850.5 24
  149.0151 160263 14
  151.0546 345628.9 30
  152.062 4185349 366
  164.0619 413070.7 36
  165.0699 2441662.5 213
  176.062 745692.2 65
  177.07 362006.3 31
  178.0782 1085493 94
  189.0697 1220954.8 106
  195.0262 2586268.8 226
  196.0342 2747104 240
  199.0311 3364803.2 294
  202.0777 5267705 460
  203.0857 537960.9 47
  208.0334 1118020.2 97
  209.0422 712450.1 62
  221.0421 11418839 999
  231.0031 1741245.5 152
  233.0429 416526.4 36
  234.0498 4948880 432
  235.0581 483416 42
  255.0031 1270268.6 111
//