ACCESSION: MSBNK-LCSB-LU101105
RECORD_TITLE: 3-Methyl-1-phenyl-1H-pyrazol-5-amine; LC-ESI-QFT; MS2; CE: 75; 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 4993
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4992
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5141082.03125
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$SPLASH: splash10-0a4i-2900000000-ca73949418fd3ed2fd7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.62
  53.0387 C4H5+ 1 53.0386 2.03
  56.0495 C3H6N+ 1 56.0495 -0.15
  57.0448 C2H5N2+ 1 57.0447 1.35
  65.0386 C5H5+ 1 65.0386 -0.35
  68.0243 C2H2N3+ 1 68.0243 -0.42
  68.0495 C4H6N+ 1 68.0495 -0.28
  71.0604 C3H7N2+ 1 71.0604 -0.07
  77.0386 C6H5+ 1 77.0386 -0.29
  79.0542 C6H7+ 1 79.0542 -0.3
  80.0494 C5H6N+ 1 80.0495 -1.22
  81.0448 C4H5N2+ 1 81.0447 1.16
  82.0526 C4H6N2+ 1 82.0525 0.09
  83.0603 C4H7N2+ 1 83.0604 -0.32
  89.0386 C7H5+ 1 89.0386 0.74
  91.0541 C7H7+ 1 91.0542 -1.06
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0574 C6H7N+ 1 93.0573 0.61
  95.0492 C4H5N3+ 1 95.0478 14.83
  96.0558 C4H6N3+ 1 96.0556 1.91
  97.0634 C4H7N3+ 1 97.0634 -0.2
  103.0542 C8H7+ 1 103.0542 -0.11
  104.0494 C7H6N+ 1 104.0495 -0.33
  105.0448 C6H5N2+ 1 105.0447 0.46
  105.0701 C8H9+ 1 105.0699 2
  106.0652 C7H8N+ 1 106.0651 0.25
  107.0602 C6H7N2+ 1 107.0604 -2.04
  115.0541 C9H7+ 1 115.0542 -0.8
  116.0495 C8H6N+ 1 116.0495 0.19
  117.0573 C8H7N+ 1 117.0573 -0.17
  118.0527 C7H6N2+ 1 118.0525 1.69
  118.0651 C8H8N+ 1 118.0651 -0.01
  119.0604 C7H7N2+ 1 119.0604 0.37
  120.0811 C8H10N+ 1 120.0808 2.66
  128.0497 C9H6N+ 1 128.0495 1.51
  130.0652 C9H8N+ 1 130.0651 0.48
  131.0605 C8H7N2+ 1 131.0604 0.63
  131.0731 C9H9N+ 1 131.073 0.84
  132.0683 C8H8N2+ 1 132.0682 0.41
  132.0806 C9H10N+ 1 132.0808 -1.69
  133.0761 C8H9N2+ 1 133.076 0.2
  134.0713 C7H8N3+ 1 134.0713 -0.1
  140.0495 C10H6N+ 1 140.0495 0.39
  142.0526 C9H6N2+ 1 142.0525 0.02
  144.0807 C10H10N+ 1 144.0808 -0.28
  145.0759 C9H9N2+ 1 145.076 -0.55
  145.0888 C10H11N+ 1 145.0886 1.33
  146.0842 C9H10N2+ 1 146.0838 2.3
  147.0917 C9H11N2+ 1 147.0917 0.44
  156.0681 C10H8N2+ 1 156.0682 -0.37
  157.076 C10H9N2+ 1 157.076 0.04
  159.0793 C9H9N3+ 1 159.0791 0.97
  174.1026 C10H12N3+ 1 174.1026 0.33
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.023 2321.3 2
  53.0387 8143.5 7
  56.0495 2703 2
  57.0448 3362.1 3
  65.0386 71319.1 66
  68.0243 4405.3 4
  68.0495 5068.2 4
  71.0604 9019.5 8
  77.0386 2341.2 2
  79.0542 148750.9 139
  80.0494 2344.5 2
  81.0448 7023 6
  82.0526 3390 3
  83.0603 5897.8 5
  89.0386 16640.7 15
  91.0541 12615 11
  92.0495 181135.7 169
  93.0574 92808.6 87
  95.0492 18434.4 17
  96.0558 3189.6 2
  97.0634 2694.2 2
  103.0542 14495.6 13
  104.0494 33652.5 31
  105.0448 8045.2 7
  105.0701 4443.4 4
  106.0652 1065134.9 999
  107.0602 3094.7 2
  115.0541 9352.5 8
  116.0495 79317.7 74
  117.0573 77544.6 72
  118.0527 3513.1 3
  118.0651 27747.8 26
  119.0604 9567.3 8
  120.0811 6210.1 5
  128.0497 5236.8 4
  130.0652 142904.7 134
  131.0605 7481.1 7
  131.0731 6158 5
  132.0683 87349.8 81
  132.0806 22509.3 21
  133.0761 303113 284
  134.0713 94258.4 88
  140.0495 6333 5
  142.0526 15395.1 14
  144.0807 20638.1 19
  145.0759 6304 5
  145.0888 5877.8 5
  146.0842 3195.3 2
  147.0917 15950.8 14
  156.0681 21457.3 20
  157.076 36341.2 34
  159.0793 8864.8 8
  174.1026 140567.2 131
//