ACCESSION: MSBNK-LCSB-LU111604
RECORD_TITLE: 4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 60; 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 9030
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9029
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7574726.125
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$SPLASH: splash10-03di-0900000000-b42dd355143c4041f31f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0059 C2H4NS+ 1 74.0059 0.3
  91.0417 C6H5N+ 1 91.0417 0.17
  103.0417 C7H5N+ 1 103.0417 0.08
  104.0495 C7H6N+ 1 104.0495 0.63
  104.0621 C8H8+ 1 104.0621 0.23
  105.0448 C6H5N2+ 1 105.0447 0.4
  106.0651 C7H8N+ 1 106.0651 -0.1
  113.0295 C5H7NS+ 1 113.0294 0.97
  118.0527 C7H6N2+ 1 118.0525 1.19
  119.0604 C7H7N2+ 1 119.0604 0.45
  120.0685 C7H8N2+ 1 120.0682 2.12
  120.0809 C8H10N+ 1 120.0808 0.7
  121.0886 C8H11N+ 1 121.0886 -0.15
  123.0139 C6H5NS+ 1 123.0137 1.63
  129.0447 C8H5N2+ 1 129.0447 -0.3
  130.0524 C8H6N2+ 1 130.0525 -1.45
  131.0604 C8H7N2+ 1 131.0604 0.21
  132.0682 C8H8N2+ 1 132.0682 0.11
  135.0138 C7H5NS+ 1 135.0137 0.25
  136.0215 C7H6NS+ 1 136.0215 -0.18
  137.0118 C9HN2+ 1 137.0134 -11.73
  137.0294 C7H7NS+ 1 137.0294 -0.16
  138.0373 C7H8NS+ 1 138.0372 0.86
  146.0059 C8H4NS+ 1 146.0059 0.3
  147.0137 C8H5NS+ 1 147.0137 -0.1
  149.0168 C7H5N2S+ 1 149.0168 0.26
  163.0325 C8H7N2S+ 1 163.0324 0.52
  164.0402 C8H8N2S+ 1 164.0403 -0.3
  179.0638 C9H11N2S+ 1 179.0637 0.11
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  74.0059 4710.7 1
  91.0417 3830.1 1
  103.0417 60507.9 16
  104.0495 9160.9 2
  104.0621 5240.1 1
  105.0448 14037.8 3
  106.0651 36211.6 9
  113.0295 6318.4 1
  118.0527 3939.5 1
  119.0604 29591.4 7
  120.0685 5809.8 1
  120.0809 17612.3 4
  121.0886 68578.5 18
  123.0139 4711.2 1
  129.0447 29389.2 7
  130.0524 13221.1 3
  131.0604 403737.1 108
  132.0682 125820.7 33
  135.0138 9519.6 2
  136.0215 13163.5 3
  137.0118 81180.6 21
  137.0294 5934.8 1
  138.0373 13785.8 3
  146.0059 229874.5 61
  147.0137 974454.9 262
  149.0168 562799 151
  163.0325 316651.6 85
  164.0402 3709498.2 999
  179.0638 221167.6 59
//