MassBank Record: LU093501

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1-Phenyl-2-thiourea; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU093501
RECORD_TITLE: 1-Phenyl-2-thiourea; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 5442
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5440

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: PUBCHEM CID:7682
CH$LINK: INCHIKEY FULZLIGZKMKICU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 589165

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 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 1428062
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$SPLASH: splash10-0udu-4900000000-c57b7a802c03865be34d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9903 CH2NS+ 1 59.9902 0.55
  77.0387 C6H5+ 1 77.0386 1.03
  93.0699 C7H9+ 1 93.0699 0.68
  94.0652 C6H8N+ 1 94.0651 1.13
  97.9945 C3H2N2S+ 1 97.9933 12.45
  109.0107 C6H5S+ 1 109.0106 0.22
  119.0605 C7H7N2+ 1 119.0604 1.15
  123.0131 C6H5NS+ 1 123.0137 -5.14
  136.0217 C7H6NS+ 1 136.0215 1.24
  153.0482 C7H9N2S+ 1 153.0481 0.94
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.9903 28350.5 39
  77.0387 4719.4 6
  93.0699 2520.7 3
  94.0652 596981.5 835
  97.9945 3259.5 4
  109.0107 6014.9 8
  119.0605 5630.8 7
  123.0131 20773.7 29
  136.0217 484850.3 678
  153.0482 713674.6 999
//