ACCESSION: MSBNK-Eawag-EQ01165108
RECORD_TITLE: Chlorprothixene; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0uk9-2950000000-7e0fc9b1e4f94fab0451
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.68
58.0651 C3H8N+ 1 58.0651 -0.05
68.0496 C4H6N+ 1 68.0495 2.2
68.9794 C3HS+ 1 68.9793 1.41
70.0651 C4H8N+ 1 70.0651 -0.11
77.0386 C6H5+ 1 77.0386 0.29
84.0808 C5H10N+ 1 84.0808 0.05
102.0467 C8H6+ 1 102.0464 3.26
115.0543 C9H7+ 1 115.0542 0.76
128.0619 C10H8+ 1 128.0621 -1.01
150.0467 C12H6+ 1 150.0464 1.81
151.054 C12H7+ 1 151.0542 -1.72
152.062 C12H8+ 1 152.0621 -0.49
163.0542 C13H7+ 1 163.0542 -0.15
164.0621 C13H8+ 1 164.0621 0.32
165.0699 C13H9+ 1 165.0699 -0.05
169.011 C11H5S+ 1 169.0106 1.84
169.0648 C9H12ClN+ 1 169.0653 -2.97
176.0619 C14H8+ 1 176.0621 -0.86
177.0697 C14H9+ 1 177.0699 -0.87
178.0781 C14H10+ 1 178.0777 2.22
187.054 C15H7+ 1 187.0542 -1.27
188.0617 C15H8+ 1 188.0621 -1.75
189.0697 C15H9+ 1 189.0699 -0.92
195.0264 C13H7S+ 1 195.0263 0.7
196.0345 C13H8S+ 1 196.0341 1.79
199.0306 C13H8Cl+ 1 199.0309 -1.5
200.0622 C16H8+ 1 200.0621 0.62
201.0695 C16H9+ 1 201.0699 -1.96
202.0777 C16H10+ 1 202.0777 -0.21
208.0341 C14H8S+ 1 208.0341 -0.24
219.0262 C15H7S+ 1 219.0263 -0.61
220.0349 C15H8S+ 1 220.0341 3.48
221.0419 C15H9S+ 1 221.0419 -0.26
232.0346 C16H8S+ 1 232.0341 2.19
233.0419 C16H9S+ 1 233.0419 -0.1
234.05 C16H10S+ 1 234.0498 0.76
255.0038 C15H8ClS+ 1 255.003 3.38
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0497 149164 29
58.0651 1979055.8 386
68.0496 301321.2 58
68.9794 297499.9 58
70.0651 2281831 445
77.0386 281845.2 55
84.0808 1305199.8 255
102.0467 292347.9 57
115.0543 474840.3 92
128.0619 274248.3 53
150.0467 443549 86
151.054 1243375.6 242
152.062 5112615.5 999
163.0542 1130642 220
164.0621 1461807 285
165.0699 2178754.2 425
169.011 188666.4 36
169.0648 562780.2 109
176.0619 3192524.2 623
177.0697 407904.9 79
178.0781 459635.6 89
187.054 352072.5 68
188.0617 289445.8 56
189.0697 3569110 697
195.0264 2161536.8 422
196.0345 321677 62
199.0306 1492966.2 291
200.0622 673823.8 131
201.0695 737894.6 144
202.0777 4303292.5 840
208.0341 988704.5 193
219.0262 1405276.6 274
220.0349 1320381.2 258
221.0419 3452205 674
232.0346 553979 108
233.0419 587704.1 114
234.05 1698934.4 331
255.0038 380636.3 74
//
