ACCESSION: MSBNK-LCSB-LU075903
RECORD_TITLE: Fadrozole; 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 759
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5570
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5568
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fadrozole
CH$NAME: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃N₃
CH$EXACT_MASS: 223.1109
CH$SMILES: N#CC1=CC=C(C=C1)C1CCCC2=CN=CN12
CH$IUPAC: InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
CH$LINK: CAS 102676-47-1
CH$LINK: CHEBI 94355
CH$LINK: KEGG D07940
CH$LINK: PUBCHEM CID:59693
CH$LINK: INCHIKEY CLPFFLWZZBQMAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 53850

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 10.622 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 224.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16987203.0625
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$SPLASH: splash10-00e9-9180000000-41b8af07d2b429ac8096
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.92
  68.0495 C4H6N+ 1 68.0495 -0.03
  69.0446 C3H5N2+ 1 69.0447 -1.24
  81.0447 C4H5N2+ 1 81.0447 -0.48
  82.0525 C4H6N2+ 1 82.0525 -0.89
  83.0603 C4H7N2+ 1 83.0604 -1.01
  93.0698 C7H9+ 1 93.0699 -1.01
  95.0603 C5H7N2+ 1 95.0604 -0.81
  107.0602 C6H7N2+ 1 107.0604 -1.16
  108.0681 C6H8N2+ 1 108.0682 -0.76
  116.0494 C8H6N+ 1 116.0495 -0.81
  121.076 C7H9N2+ 1 121.076 -0.33
  129.0698 C10H9+ 1 129.0699 -0.38
  130.065 C9H8N+ 1 130.0651 -0.69
  142.0651 C10H8N+ 1 142.0651 -0.31
  156.0807 C11H10N+ 1 156.0808 -0.22
  182.0719 C11H8N3+ 1 182.0713 3.35
  196.0868 C12H10N3+ 1 196.0869 -0.66
  197.1075 C13H13N2+ 1 197.1073 0.75
  224.1181 C14H14N3+ 1 224.1182 -0.71
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  54.0338 41966.8 5
  68.0495 7695.1 1
  69.0446 97310.1 13
  81.0447 4039673 561
  82.0525 3068794 426
  83.0603 29367.9 4
  93.0698 7228.5 1
  95.0603 279236.7 38
  107.0602 27948.1 3
  108.0681 356284.4 49
  116.0494 199920.1 27
  121.076 55673.5 7
  129.0698 61998.5 8
  130.065 62580.4 8
  142.0651 71017.3 9
  156.0807 154182.6 21
  182.0719 14435.1 2
  196.0868 13943 1
  197.1075 16734.9 2
  224.1181 7190043.5 999
//