ACCESSION: MSBNK-LCSB-LU101103
RECORD_TITLE: 3-Methyl-1-phenyl-1H-pyrazol-5-amine; LC-ESI-QFT; MS2; CE: 45; 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 5023
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5021
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 4699616.15625
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$SPLASH: splash10-00di-0900000000-2ea40a84e39125308f4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 1.07
  65.0386 C5H5+ 1 65.0386 0.35
  68.0496 C4H6N+ 1 68.0495 1.29
  71.0603 C3H7N2+ 1 71.0604 -1.57
  77.0384 C6H5+ 1 77.0386 -1.77
  79.0541 C6H7+ 1 79.0542 -1.75
  81.0448 C4H5N2+ 1 81.0447 1.35
  92.0495 C6H6N+ 1 92.0495 0.01
  93.0574 C6H7N+ 1 93.0573 1.18
  96.0556 C4H6N3+ 1 96.0556 -0.07
  104.0493 C7H6N+ 1 104.0495 -1.51
  106.0651 C7H8N+ 1 106.0651 -0.11
  115.0543 C9H7+ 1 115.0542 0.73
  116.0495 C8H6N+ 1 116.0495 0.45
  117.0573 C8H7N+ 1 117.0573 0.28
  118.0651 C8H8N+ 1 118.0651 -0.33
  119.0603 C7H7N2+ 1 119.0604 -0.21
  130.0652 C9H8N+ 1 130.0651 0.36
  131.0737 C9H9N+ 1 131.073 5.38
  132.0685 C8H8N2+ 1 132.0682 2.03
  132.0808 C9H10N+ 1 132.0808 -0.07
  133.076 C8H9N2+ 1 133.076 -0.14
  134.0713 C7H8N3+ 1 134.0713 -0.1
  142.0527 C9H6N2+ 1 142.0525 0.77
  144.0807 C10H10N+ 1 144.0808 -0.59
  145.0758 C9H9N2+ 1 145.076 -1.6
  145.0885 C10H11N+ 1 145.0886 -0.36
  147.0917 C9H11N2+ 1 147.0917 0.02
  156.068 C10H8N2+ 1 156.0682 -1.06
  157.076 C10H9N2+ 1 157.076 0.14
  159.0791 C9H9N3+ 1 159.0791 -0.28
  174.1026 C10H12N3+ 1 174.1026 -0.02
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0495 2470.9 1
  65.0386 2277.8 1
  68.0496 1880.5 1
  71.0603 4357.6 2
  77.0384 3259.2 1
  79.0541 9068.4 4
  81.0448 3722.6 1
  92.0495 31205.2 16
  93.0574 19168.2 10
  96.0556 3216.7 1
  104.0493 6149.9 3
  106.0651 480804.2 258
  115.0543 3443.3 1
  116.0495 25586.3 13
  117.0573 11410.7 6
  118.0651 17519.8 9
  119.0603 2994.9 1
  130.0652 38172.1 20
  131.0737 2180.8 1
  132.0685 20377.4 10
  132.0808 40548.9 21
  133.076 460737.4 247
  134.0713 47549.5 25
  142.0527 2590.5 1
  144.0807 4635.9 2
  145.0758 5175 2
  145.0885 7851.6 4
  147.0917 23123.4 12
  156.068 4951.8 2
  157.076 55536.5 29
  159.0791 4223.3 2
  174.1026 1860651.2 999
//