ACCESSION: MSBNK-LCSB-LU111601
RECORD_TITLE: 4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 15; 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 9058
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9056
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 9309947.8125
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$SPLASH: splash10-004i-0900000000-1ddd1732ba83a83f5700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0886 C8H11N+ 1 121.0886 0.1
  131.0604 C8H7N2+ 1 131.0604 0.09
  137.0117 C9HN2+ 1 137.0134 -12.28
  147.0137 C8H5NS+ 1 147.0137 -0.21
  153.0608 C8H11NS+ 1 153.0607 0.7
  163.0326 C8H7N2S+ 1 163.0324 0.8
  164.0402 C8H8N2S+ 1 164.0403 -0.3
  179.0637 C9H11N2S+ 1 179.0637 -0.23
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.0886 96601.3 16
  131.0604 5795.1 1
  137.0117 27132.1 4
  147.0137 16082.7 2
  153.0608 7484.6 1
  163.0326 10980 1
  164.0402 2182731.2 383
  179.0637 5683657 999
//