ACCESSION: MSBNK-LCSB-LU111605
RECORD_TITLE: 4-(Dimethylamino)phenylthiocyanate; LC-ESI-QFT; MS2; CE: 75; 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 9010
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9009
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 8355392.1875
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$SPLASH: splash10-01ot-0900000000-63837e9889c6a56f2985
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.54
  55.0417 C3H5N+ 1 55.0417 1.55
  61.0107 C2H5S+ 1 61.0106 0.82
  65.0385 C5H5+ 1 65.0386 -0.68
  74.0059 C2H4NS+ 1 74.0059 -0.01
  79.0542 C6H7+ 1 79.0542 -0.47
  91.0417 C6H5N+ 1 91.0417 0.59
  94.0652 C6H8N+ 1 94.0651 0.46
  96.0028 C5H4S+ 1 96.0028 0.07
  103.0417 C7H5N+ 1 103.0417 0.08
  104.0494 C7H6N+ 1 104.0495 -0.32
  104.0618 C8H8+ 1 104.0621 -2.11
  105.0447 C6H5N2+ 1 105.0447 0.18
  105.0574 C7H7N+ 1 105.0573 1.17
  106.0651 C7H8N+ 1 106.0651 -0.17
  113.0294 C5H7NS+ 1 113.0294 -0.11
  118.0527 C7H6N2+ 1 118.0525 1.64
  119.0604 C7H7N2+ 1 119.0604 0.13
  120.0028 C7H4S+ 1 120.0028 -0.16
  120.0681 C7H8N2+ 1 120.0682 -1.12
  120.0809 C8H10N+ 1 120.0808 0.7
  121.0886 C8H11N+ 1 121.0886 0.1
  122.0058 C6H4NS+ 1 122.0059 -0.76
  123.0139 C6H5NS+ 1 123.0137 1.63
  129.0447 C8H5N2+ 1 129.0447 -0.07
  130.0526 C8H6N2+ 1 130.0525 0.54
  131.0604 C8H7N2+ 1 131.0604 0.21
  132.0682 C8H8N2+ 1 132.0682 0
  135.0138 C7H5NS+ 1 135.0137 0.25
  136.0216 C7H6NS+ 1 136.0215 0.27
  137.0118 C9HN2+ 1 137.0134 -12.17
  137.0295 C7H7NS+ 1 137.0294 0.73
  138.0372 C7H8NS+ 1 138.0372 -0.14
  146.0059 C8H4NS+ 1 146.0059 0.19
  147.0137 C8H5NS+ 1 147.0137 -0.1
  149.0168 C7H5N2S+ 1 149.0168 0.05
  161.0168 C8H5N2S+ 1 161.0168 -0.07
  163.0325 C8H7N2S+ 1 163.0324 0.06
  164.0402 C8H8N2S+ 1 164.0403 -0.39
  179.0635 C9H11N2S+ 1 179.0637 -1.33
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0386 2303.7 1
  55.0417 2372.8 1
  61.0107 3110.9 1
  65.0385 2776.5 1
  74.0059 11247.6 6
  79.0542 12610.5 7
  91.0417 3547.9 2
  94.0652 2789.2 1
  96.0028 9306.5 5
  103.0417 193728 119
  104.0494 29698.6 18
  104.0618 3630.9 2
  105.0447 118771.3 73
  105.0574 9180.5 5
  106.0651 51235.3 31
  113.0294 26028.5 16
  118.0527 6879 4
  119.0604 138324.9 85
  120.0028 2932.6 1
  120.0681 11581 7
  120.0809 24802.4 15
  121.0886 28685.2 17
  122.0058 13717.6 8
  123.0139 11739.8 7
  129.0447 86137.3 53
  130.0526 20200 12
  131.0604 661222.6 407
  132.0682 295700.7 182
  135.0138 21076.6 13
  136.0216 39132.4 24
  137.0118 67236.7 41
  137.0295 8828.4 5
  138.0372 36571.4 22
  146.0059 612600 377
  147.0137 1003868.8 619
  149.0168 1165729.2 719
  161.0168 4246.8 2
  163.0325 614100.8 378
  164.0402 1619576.1 999
  179.0635 27243.9 16
//