ACCESSION: MSBNK-LCSB-LU111606
RECORD_TITLE: 4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1116
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8921
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8919
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-(Dimethylamino)phenylthiocyanate
CH$NAME: Thiocyanic acid, 4-(dimethylamino)phenyl ester
CH$NAME: [4-(dimethylamino)phenyl] thiocyanate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀N₂S
CH$EXACT_MASS: 178.0565
CH$SMILES: CN(C)C1=CC=C(SC#N)C=C1
CH$IUPAC: InChI=1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3
CH$LINK: CAS 7152-80-9
CH$LINK: PUBCHEM CID:23540
CH$LINK: INCHIKEY WCCIEZDFRJREQJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22010

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.190 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7065590.28125
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 2.99.2

PK$SPLASH: splash10-0002-0900000000-82fcbc3040552c1327b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.89
  55.0417 C3H5N+ 1 55.0417 0.02
  61.0107 C2H5S+ 1 61.0106 1.2
  74.0059 C2H4NS+ 1 74.0059 0.08
  79.0542 C6H7+ 1 79.0542 0.23
  91.0417 C6H5N+ 1 91.0417 0.38
  94.0652 C6H8N+ 1 94.0651 0.67
  96.0028 C5H4S+ 1 96.0028 0.04
  102.0339 C7H4N+ 1 102.0338 1.22
  103.0417 C7H5N+ 1 103.0417 0.5
  104.0495 C7H6N+ 1 104.0495 0.24
  105.0448 C6H5N2+ 1 105.0447 0.6
  105.0573 C7H7N+ 1 105.0573 0.35
  106.0652 C7H8N+ 1 106.0651 0.32
  108.0028 C6H4S+ 1 108.0028 0
  113.0294 C5H7NS+ 1 113.0294 0.42
  118.0526 C7H6N2+ 1 118.0525 0.8
  119.0605 C7H7N2+ 1 119.0604 0.7
  120.0029 C7H4S+ 1 120.0028 0.86
  120.0681 C7H8N2+ 1 120.0682 -0.48
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0886 C8H11N+ 1 121.0886 -0.41
  122.0059 C6H4NS+ 1 122.0059 0.23
  123.0136 C6H5NS+ 1 123.0137 -0.61
  129.0448 C8H5N2+ 1 129.0447 0.28
  130.0527 C8H6N2+ 1 130.0525 0.88
  131.0604 C8H7N2+ 1 131.0604 0.54
  132.0682 C8H8N2+ 1 132.0682 0.33
  135.0138 C7H5NS+ 1 135.0137 0.69
  136.0216 C7H6NS+ 1 136.0215 0.37
  137.0118 C9HN2+ 1 137.0134 -11.74
  137.0295 C7H7NS+ 1 137.0294 1.28
  138.0373 C7H8NS+ 1 138.0372 0.41
  146.006 C8H4NS+ 1 146.0059 0.54
  147.0138 C8H5NS+ 1 147.0137 0.25
  149.0169 C7H5N2S+ 1 149.0168 0.51
  161.0166 C8H5N2S+ 1 161.0168 -1.19
  163.0325 C8H7N2S+ 1 163.0324 0.36
  164.0403 C8H8N2S+ 1 164.0403 0.1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0386 6125.1 5
  55.0417 4273.9 3
  61.0107 4414.9 3
  74.0059 14017.4 12
  79.0542 52637.7 47
  91.0417 8357.2 7
  94.0652 11637.5 10
  96.0028 15053.7 13
  102.0339 3095.9 2
  103.0417 268709.2 242
  104.0495 94758.3 85
  105.0448 437399.4 394
  105.0573 40158.7 36
  106.0652 63305.5 57
  108.0028 5837.2 5
  113.0294 25377.8 22
  118.0526 5758 5
  119.0605 277311.3 250
  120.0029 3434.8 3
  120.0681 9945.7 8
  120.0808 28919.7 26
  121.0886 13707 12
  122.0059 48193.7 43
  123.0136 13955.6 12
  129.0448 131603.7 118
  130.0527 11895 10
  131.0604 687800.6 620
  132.0682 288401.2 260
  135.0138 25189.3 22
  136.0216 65221.1 58
  137.0118 28163.5 25
  137.0295 7289.9 6
  138.0373 117096.8 105
  146.006 769646.6 694
  147.0138 453006.9 408
  149.0169 1107684.4 999
  161.0166 10810.4 9
  163.0325 623005.3 561
  164.0403 400065 360
//