ACCESSION: MSBNK-LCSB-LU093506
RECORD_TITLE: 1-Phenyl-2-thiourea; LC-ESI-QFT; MS2; CE: 90; 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_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5402
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5401
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10.382 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1684094.875
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$SPLASH: splash10-0a4l-9400000000-5c9364a46805130ccc67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.2
  51.0229 C4H3+ 1 51.0229 0.2
  53.0386 C4H5+ 1 53.0386 0.51
  59.9902 CH2NS+ 1 59.9902 -0.08
  65.0385 C5H5+ 1 65.0386 -0.99
  67.0542 C5H7+ 1 67.0542 -0.6
  77.0385 C6H5+ 1 77.0386 -0.46
  78.0464 C6H6+ 1 78.0464 0.24
  79.0541 C6H7+ 1 79.0542 -1.73
  86.0036 C6N+ 1 86.0025 12.53
  92.0494 C6H6N+ 1 92.0495 -1.04
  93.0573 C6H7N+ 1 93.0573 0.06
  93.0697 C7H9+ 1 93.0699 -1.61
  94.0652 C6H8N+ 1 94.0651 0.4
  105.0448 C6H5N2+ 1 105.0447 0.26
  109.0107 C6H5S+ 1 109.0106 0.29
  119.0602 C7H7N2+ 1 119.0604 -1.28
  136.0216 C7H6NS+ 1 136.0215 0.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0152 6866.8 21
  51.0229 19291.8 60
  53.0386 174582.2 551
  59.9902 195818.2 618
  65.0385 6971.4 22
  67.0542 8243.8 26
  77.0385 68238.5 215
  78.0464 18061.2 57
  79.0541 1707.6 5
  86.0036 93617.5 295
  92.0494 3663.1 11
  93.0573 19519.6 61
  93.0697 1720.3 5
  94.0652 316122.8 999
  105.0448 204308.2 645
  109.0107 150736 476
  119.0602 8194.9 25
  136.0216 144860.6 457
//