ACCESSION: MSBNK-Eawag-EQ01165103
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00ei-2090000000-49ec1cc3c056b94f1290
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.44
  70.0651 C4H8N+ 1 70.0651 0.22
  72.0808 C4H10N+ 1 72.0808 -0.17
  84.0808 C5H10N+ 1 84.0808 -0.13
  85.0886 C5H11N+ 1 85.0886 0.36
  128.0621 C10H8+ 1 128.0621 0.3
  162.0233 C10H7Cl+ 1 162.0231 1.49
  192.9875 C10H6ClS+ 1 192.9873 0.89
  203.0852 C16H11+ 1 203.0855 -1.7
  210.0494 C14H10S+ 1 210.0498 -1.9
  212.0394 C14H9Cl+ 1 212.0387 2.98
  221.0419 C15H9S+ 1 221.0419 -0.33
  231.003 C13H8ClS+ 1 231.003 -0.09
  234.0503 C16H10S+ 1 234.0498 2.39
  235.0576 C16H11S+ 1 235.0576 -0.08
  236.0655 C16H12S+ 1 236.0654 0.13
  238.0545 C16H11Cl+ 1 238.0544 0.5
  245.0185 C14H10ClS+ 1 245.0186 -0.41
  256.0109 C15H9ClS+ 1 256.0108 0.22
  269.0189 C16H10ClS+ 1 269.0186 0.87
  271.0343 C16H12ClS+ 1 271.0343 0.23
  273.05 C16H14ClS+ 1 273.0499 0.38
  316.0923 C18H19ClNS+ 1 316.0921 0.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0651 4026062.5 173
  70.0651 3220429.8 138
  72.0808 760722.2 32
  84.0808 5465890 234
  85.0886 2856462.5 122
  128.0621 476429.3 20
  162.0233 230044.2 9
  192.9875 183016 7
  203.0852 368338.6 15
  210.0494 721528.1 31
  212.0394 220286.8 9
  221.0419 3028317 130
  231.003 16213085 697
  234.0503 802235.3 34
  235.0576 6021570 258
  236.0655 9235419 397
  238.0545 4328230.5 186
  245.0185 3864890.5 166
  256.0109 1334315 57
  269.0189 346059.8 14
  271.0343 23236894 999
  273.05 3078515.8 132
  316.0923 7017277.5 301
//