ACCESSION: MSBNK-LCSB-LU093503
RECORD_TITLE: 1-Phenyl-2-thiourea; LC-ESI-QFT; MS2; CE: 45; 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 935
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 5463
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5459
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1-Phenyl-2-thiourea
CH$NAME: N'-phenylcarbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂S
CH$EXACT_MASS: 152.0408
CH$SMILES: NC(=S)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
CH$LINK: CAS 103-85-5
CH$LINK: CHEBI 46261
CH$LINK: CHEMSPIDER 589165
CH$LINK: INCHIKEY FULZLIGZKMKICU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:676454

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 10.372 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 153.0481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1719708.59375
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$SPLASH: splash10-000f-7900000000-ea7e8796fdd42158755f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.97
  59.9902 CH2NS+ 1 59.9902 -0.17
  61.0106 C2H5S+ 1 61.0106 -0.81
  77.0384 C6H5+ 1 77.0386 -2.88
  78.0464 C6H6+ 1 78.0464 0.34
  86.0036 C6N+ 1 86.0025 12.32
  93.0572 C6H7N+ 1 93.0573 -0.87
  94.0651 C6H8N+ 1 94.0651 0.06
  97.9948 C3H2N2S+ 1 97.9933 14.67
  105.0446 C6H5N2+ 1 105.0447 -1.13
  109.0107 C6H5S+ 1 109.0106 0.33
  119.0604 C7H7N2+ 1 119.0604 -0.19
  123.013 C6H5NS+ 1 123.0137 -5.87
  136.0216 C7H6NS+ 1 136.0215 0.16
  153.0481 C7H9N2S+ 1 153.0481 -0.18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 9381.4 13
  59.9902 67198.5 98
  61.0106 4166.6 6
  77.0384 4321.4 6
  78.0464 3179 4
  86.0036 28429.8 41
  93.0572 2106.6 3
  94.0651 681250.6 999
  97.9948 1910.5 2
  105.0446 14487 21
  109.0107 25334.9 37
  119.0604 10757.4 15
  123.013 14331.2 21
  136.0216 658317.7 965
  153.0481 181636.5 266
//