ACCESSION: MSBNK-LCSB-LU101104
RECORD_TITLE: 3-Methyl-1-phenyl-1H-pyrazol-5-amine; LC-ESI-QFT; MS2; CE: 60; 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 5005
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5002
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4034974.375
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$SPLASH: splash10-0ac0-0900000000-ced7dd7aba354cc93d31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.45
  56.0495 C3H6N+ 1 56.0495 1.27
  57.0447 C2H5N2+ 1 57.0447 -0.53
  65.0385 C5H5+ 1 65.0386 -0.82
  68.0243 C2H2N3+ 1 68.0243 -0.87
  71.0603 C3H7N2+ 1 71.0604 -0.71
  79.0542 C6H7+ 1 79.0542 -0.11
  81.0448 C4H5N2+ 1 81.0447 0.5
  82.0526 C4H6N2+ 1 82.0525 0.93
  83.0604 C4H7N2+ 1 83.0604 0.79
  89.0386 C7H5+ 1 89.0386 0.4
  91.0543 C7H7+ 1 91.0542 0.95
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0574 C6H7N+ 1 93.0573 0.77
  96.0559 C4H6N3+ 1 96.0556 2.71
  103.0546 C8H7+ 1 103.0542 3.44
  104.0494 C7H6N+ 1 104.0495 -0.41
  105.0701 C8H9+ 1 105.0699 2
  106.0652 C7H8N+ 1 106.0651 0.61
  115.0543 C9H7+ 1 115.0542 0.92
  116.0495 C8H6N+ 1 116.0495 0.52
  117.0573 C8H7N+ 1 117.0573 0.41
  118.0651 C8H8N+ 1 118.0651 -0.2
  119.0605 C7H7N2+ 1 119.0604 0.75
  120.0809 C8H10N+ 1 120.0808 1.2
  130.0652 C9H8N+ 1 130.0651 0.94
  131.0607 C8H7N2+ 1 131.0604 2.73
  131.0729 C9H9N+ 1 131.073 -0.09
  132.0683 C8H8N2+ 1 132.0682 0.99
  132.0808 C9H10N+ 1 132.0808 0.04
  133.0761 C8H9N2+ 1 133.076 0.54
  134.0713 C7H8N3+ 1 134.0713 0.01
  140.0496 C10H6N+ 1 140.0495 1.16
  142.0529 C9H6N2+ 1 142.0525 2.27
  144.081 C10H10N+ 1 144.0808 1.84
  145.0761 C9H9N2+ 1 145.076 0.5
  145.0888 C10H11N+ 1 145.0886 1.54
  147.0917 C9H11N2+ 1 147.0917 0.33
  156.0683 C10H8N2+ 1 156.0682 0.51
  157.0762 C10H9N2+ 1 157.076 0.82
  159.079 C9H9N3+ 1 159.0791 -0.47
  174.1027 C10H12N3+ 1 174.1026 0.76
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  54.0339 1876.2 2
  56.0495 2125.7 2
  57.0447 2493.5 2
  65.0385 19950.3 21
  68.0243 3128.5 3
  71.0603 9089.2 10
  79.0542 47138.8 51
  81.0448 5990.5 6
  82.0526 2677.6 2
  83.0604 2660.6 2
  89.0386 2542.3 2
  91.0543 4520.4 4
  92.0495 100313.9 110
  93.0574 44590.9 49
  96.0559 4148.3 4
  103.0546 4716.6 5
  104.0494 17544.7 19
  105.0701 3198.8 3
  106.0652 906502.8 999
  115.0543 4402.9 4
  116.0495 50078.3 55
  117.0573 39794.2 43
  118.0651 21790.5 24
  119.0605 5521.2 6
  120.0809 3916.1 4
  130.0652 101247.8 111
  131.0607 3643.9 4
  131.0729 6015.5 6
  132.0683 57034.4 62
  132.0808 40225.4 44
  133.0761 465023.2 512
  134.0713 88073.3 97
  140.0496 3806.3 4
  142.0529 8359 9
  144.081 11058.6 12
  145.0761 7479.2 8
  145.0888 7398.6 8
  147.0917 28984.3 31
  156.0683 17944.9 19
  157.0762 64163.9 70
  159.079 9643 10
  174.1027 593634.6 654
//