MassBank Record: LU111603

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4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU111603
RECORD_TITLE: 4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1116
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9059
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9057

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.205 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7359693.9375
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$SPLASH: splash10-03di-0900000000-2fa7d0298d3bc634b8bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0415 C7H5N+ 1 103.0417 -1.33
  106.0652 C7H8N+ 1 106.0651 0.69
  120.0809 C8H10N+ 1 120.0808 0.7
  121.0887 C8H11N+ 1 121.0886 0.41
  131.0604 C8H7N2+ 1 131.0604 0.21
  132.0682 C8H8N2+ 1 132.0682 0.11
  137.0118 C9HN2+ 1 137.0134 -11.61
  138.0374 C7H8NS+ 1 138.0372 1.19
  146.006 C8H4NS+ 1 146.0059 0.51
  147.0137 C8H5NS+ 1 147.0137 0
  149.0168 C7H5N2S+ 1 149.0168 0.26
  163.0326 C8H7N2S+ 1 163.0324 0.99
  164.0402 C8H8N2S+ 1 164.0403 -0.21
  179.0638 C9H11N2S+ 1 179.0637 0.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  103.0415 7988.9 1
  106.0652 14744.6 3
  120.0809 7369.1 1
  121.0887 131741.3 28
  131.0604 116027.5 24
  132.0682 22561 4
  137.0118 69648.3 14
  138.0374 6428.7 1
  146.006 31114.6 6
  147.0137 292296.3 62
  149.0168 97250 20
  163.0326 71750.5 15
  164.0402 4676131.5 999
  179.0638 1322784.5 282
//