ACCESSION: MSBNK-LCSB-LU101101
RECORD_TITLE: 3-Methyl-1-phenyl-1H-pyrazol-5-amine; LC-ESI-QFT; MS2; CE: 15; 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 1011
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5012
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5010
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Methyl-1-phenyl-1H-pyrazol-5-amine
CH$NAME: 5-methyl-2-phenylpyrazol-3-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₃
CH$EXACT_MASS: 173.0953
CH$SMILES: CC1=NN(C(N)=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
CH$LINK: CAS 1131-18-6
CH$LINK: PUBCHEM CID:70801
CH$LINK: INCHIKEY FMKMKBLHMONXJM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 63966

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 9.555 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 174.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3941353.75
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$SPLASH: splash10-00di-0900000000-7de3f5cde7d9dfdf2398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.31
  106.0651 C7H8N+ 1 106.0651 -0.32
  118.0651 C8H8N+ 1 118.0651 -0.2
  130.0651 C9H8N+ 1 130.0651 -0.46
  132.0807 C9H10N+ 1 132.0808 -0.65
  133.076 C8H9N2+ 1 133.076 0.08
  134.0712 C7H8N3+ 1 134.0713 -0.44
  147.0916 C9H11N2+ 1 147.0917 -0.39
  157.0759 C10H9N2+ 1 157.076 -0.54
  174.1026 C10H12N3+ 1 174.1026 0.06
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0386 4160.7 1
  106.0651 47028.8 17
  118.0651 4238.3 1
  130.0651 2740.3 1
  132.0807 12420.7 4
  133.076 84075.3 31
  134.0712 4222.3 1
  147.0916 4862.7 1
  157.0759 6943.4 2
  174.1026 2695559.5 999
//