ACCESSION: MSBNK-Eawag-EQ01165104
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-008i-2090000000-132bd1fe739bb3056a2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.18
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0808 C4H10N+ 1 72.0808 -0.06
  84.0808 C5H10N+ 1 84.0808 0.14
  85.0886 C5H11N+ 1 85.0886 -0.26
  128.0618 C10H8+ 1 128.0621 -1.72
  162.0234 C10H7Cl+ 1 162.0231 2.15
  202.0778 C16H10+ 1 202.0777 0.4
  203.0854 C16H11+ 1 203.0855 -0.65
  210.0496 C14H10S+ 1 210.0498 -0.59
  212.0384 C14H9Cl+ 1 212.0387 -1.34
  221.0419 C15H9S+ 1 221.0419 -0.33
  231.0029 C13H8ClS+ 1 231.003 -0.23
  234.0495 C16H10S+ 1 234.0498 -1.26
  235.0576 C16H11S+ 1 235.0576 -0.08
  236.0654 C16H12S+ 1 236.0654 -0.26
  238.0544 C16H11Cl+ 1 238.0544 -0.01
  245.0187 C14H10ClS+ 1 245.0186 0.33
  255.0021 C15H8ClS+ 1 255.003 -3.38
  256.0106 C15H9ClS+ 1 256.0108 -0.61
  269.0196 C16H10ClS+ 1 269.0186 3.7
  271.0344 C16H12ClS+ 1 271.0343 0.45
  273.0503 C16H14ClS+ 1 273.0499 1.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0651 3585217 208
  70.0651 5658039 328
  72.0808 675828.8 39
  84.0808 6235839.5 362
  85.0886 2624141 152
  128.0618 596464.4 34
  162.0234 324438.9 18
  202.0778 491053.2 28
  203.0854 1806343.8 104
  210.0496 2645285.5 153
  212.0384 627835.4 36
  221.0419 11620777 674
  231.0029 17203924 999
  234.0495 2053358.8 119
  235.0576 8311065.5 482
  236.0654 6653051.5 386
  238.0544 4591286.5 266
  245.0187 2766438.8 160
  255.0021 375616.7 21
  256.0106 1840273.1 106
  269.0196 235054.5 13
  271.0344 4141948 240
  273.0503 348574.2 20
//