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MassBank Record: MSBNK-LCSB-LU101106

3-Methyl-1-phenyl-1H-pyrazol-5-amine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU101106
RECORD_TITLE: 3-Methyl-1-phenyl-1H-pyrazol-5-amine; 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 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 4978
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4976
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 4211525.53125
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$SPLASH: splash10-0a4i-4900000000-a686fec2dce59daa4b6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.92
  53.0387 C4H5+ 1 53.0386 1.96
  54.034 C3H4N+ 1 54.0338 2.44
  56.0495 C3H6N+ 1 56.0495 0.59
  65.0386 C5H5+ 1 65.0386 0.35
  68.0243 C2H2N3+ 1 68.0243 -0.42
  68.0494 C4H6N+ 1 68.0495 -0.84
  71.0602 C3H7N2+ 1 71.0604 -2.33
  77.0385 C6H5+ 1 77.0386 -0.68
  79.0542 C6H7+ 1 79.0542 0.18
  80.0493 C5H6N+ 1 80.0495 -1.6
  81.0447 C4H5N2+ 1 81.0447 -0.63
  82.0527 C4H6N2+ 1 82.0525 2.32
  83.0603 C4H7N2+ 1 83.0604 -0.96
  89.0386 C7H5+ 1 89.0386 0.49
  91.0543 C7H7+ 1 91.0542 0.95
  92.0495 C6H6N+ 1 92.0495 0.75
  93.0574 C6H7N+ 1 93.0573 1.02
  95.0492 C4H5N3+ 1 95.0478 14.91
  96.0559 C4H6N3+ 1 96.0556 2.39
  97.0635 C4H7N3+ 1 97.0634 0.27
  103.0543 C8H7+ 1 103.0542 0.7
  104.0495 C7H6N+ 1 104.0495 0.55
  105.0448 C6H5N2+ 1 105.0447 1.11
  105.07 C8H9+ 1 105.0699 1.2
  106.0652 C7H8N+ 1 106.0651 0.68
  107.0605 C6H7N2+ 1 107.0604 1.24
  115.0544 C9H7+ 1 115.0542 1.39
  116.0496 C8H6N+ 1 116.0495 0.71
  117.0573 C8H7N+ 1 117.0573 0.35
  118.0525 C7H6N2+ 1 118.0525 -0.37
  118.0651 C8H8N+ 1 118.0651 0.18
  119.0604 C7H7N2+ 1 119.0604 0.43
  120.0809 C8H10N+ 1 120.0808 1.07
  128.0496 C9H6N+ 1 128.0495 1.28
  130.0652 C9H8N+ 1 130.0651 0.83
  131.0606 C8H7N2+ 1 131.0604 1.91
  131.0731 C9H9N+ 1 131.073 1.19
  132.0683 C8H8N2+ 1 132.0682 0.53
  132.0807 C9H10N+ 1 132.0808 -0.42
  133.0761 C8H9N2+ 1 133.076 0.66
  134.0714 C7H8N3+ 1 134.0713 0.81
  140.0496 C10H6N+ 1 140.0495 0.83
  142.0526 C9H6N2+ 1 142.0525 0.34
  144.0809 C10H10N+ 1 144.0808 1.1
  145.0762 C9H9N2+ 1 145.076 1.45
  145.0888 C10H11N+ 1 145.0886 1.12
  146.0841 C9H10N2+ 1 146.0838 1.46
  147.0916 C9H11N2+ 1 147.0917 -0.19
  156.0683 C10H8N2+ 1 156.0682 0.8
  157.0761 C10H9N2+ 1 157.076 0.34
  159.0791 C9H9N3+ 1 159.0791 -0.09
  174.1026 C10H12N3+ 1 174.1026 0.24
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.023 2131.1 2
  53.0387 16791.8 21
  54.034 3042 3
  56.0495 2223.2 2
  65.0386 142253.5 180
  68.0243 6595.3 8
  68.0494 5460.4 6
  71.0602 3805.9 4
  77.0385 6043.5 7
  79.0542 226180.3 286
  80.0493 4358.7 5
  81.0447 3826.6 4
  82.0527 5313.2 6
  83.0603 10193.5 12
  89.0386 45631.3 57
  91.0543 21711.2 27
  92.0495 183643.5 232
  93.0574 100731.4 127
  95.0492 62567.6 79
  96.0559 3030.1 3
  97.0635 3760.1 4
  103.0543 32547.6 41
  104.0495 40751.2 51
  105.0448 19278.8 24
  105.07 6750.7 8
  106.0652 788105.1 999
  107.0605 6447.2 8
  115.0544 12802.1 16
  116.0496 63799.9 80
  117.0573 101249.4 128
  118.0525 5473.1 6
  118.0651 23084.4 29
  119.0604 6274.5 7
  120.0809 4374.8 5
  128.0496 9362 11
  130.0652 123223.6 156
  131.0606 17086 21
  131.0731 7617.1 9
  132.0683 93374.5 118
  132.0807 7908.8 10
  133.0761 118023.6 149
  134.0714 54231.6 68
  140.0496 6644.3 8
  142.0526 17955.5 22
  144.0809 24015.2 30
  145.0762 5161.5 6
  145.0888 3634.1 4
  146.0841 2478.5 3
  147.0916 4922.7 6
  156.0683 15211.3 19
  157.0761 11588.3 14
  159.0791 2233.3 2
  174.1026 23029.9 29
//

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