ACCESSION: MSBNK-LCSB-LU111602
RECORD_TITLE: 4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 30; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9076
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9075
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8108038.6875
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$SPLASH: splash10-01t9-0900000000-de59b9a8bb520fdc0ca3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0887 C8H11N+ 1 121.0886 0.54
  131.0605 C8H7N2+ 1 131.0604 0.67
  137.0118 C9HN2+ 1 137.0134 -11.73
  138.0369 C7H8NS+ 1 138.0372 -1.91
  147.0138 C8H5NS+ 1 147.0137 0.73
  149.0168 C7H5N2S+ 1 149.0168 0.26
  153.0607 C8H11NS+ 1 153.0607 0.5
  163.0325 C8H7N2S+ 1 163.0324 0.62
  164.0403 C8H8N2S+ 1 164.0403 0.16
  179.0638 C9H11N2S+ 1 179.0637 0.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  121.0887 100522.4 23
  131.0605 7757.1 1
  137.0118 29330 6
  138.0369 6239.8 1
  147.0138 19983.3 4
  149.0168 7594.2 1
  153.0607 4659.1 1
  163.0325 17443.5 4
  164.0403 2201392.2 521
  179.0638 4216954.5 999
//