ACCESSION: MSBNK-LCSB-LU075904
RECORD_TITLE: Fadrozole; 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 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 5564
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5562
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 15827103.75
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$SPLASH: splash10-001i-9110000000-b7dbec23c06aea98b780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.1
  54.0338 C3H4N+ 1 54.0338 -0.29
  55.0417 C3H5N+ 1 55.0417 0.08
  68.0494 C4H6N+ 1 68.0495 -1.71
  69.0447 C3H5N2+ 1 69.0447 -1.02
  80.0495 C5H6N+ 1 80.0495 0.74
  81.0447 C4H5N2+ 1 81.0447 -0.01
  82.0525 C4H6N2+ 1 82.0525 -0.79
  83.0603 C4H7N2+ 1 83.0604 -0.83
  93.0699 C7H9+ 1 93.0699 0.55
  94.0651 C6H8N+ 1 94.0651 0.11
  95.0603 C5H7N2+ 1 95.0604 -0.33
  103.0543 C8H7+ 1 103.0542 0.81
  104.0494 C7H6N+ 1 104.0495 -0.38
  107.0603 C6H7N2+ 1 107.0604 -0.31
  108.0681 C6H8N2+ 1 108.0682 -0.55
  115.0541 C9H7+ 1 115.0542 -0.74
  116.0494 C8H6N+ 1 116.0495 -0.42
  121.0759 C7H9N2+ 1 121.076 -0.65
  128.0619 C10H8+ 1 128.0621 -1.25
  129.0698 C10H9+ 1 129.0699 -0.62
  130.0651 C9H8N+ 1 130.0651 -0.34
  140.0492 C10H6N+ 1 140.0495 -1.87
  142.0651 C10H8N+ 1 142.0651 -0.2
  146.0964 C10H12N+ 1 146.0964 0.09
  154.0655 C11H8N+ 1 154.0651 2.11
  155.0604 C10H7N2+ 1 155.0604 0.17
  156.0807 C11H10N+ 1 156.0808 -0.22
  169.076 C11H9N2+ 1 169.076 -0.32
  180.081 C13H10N+ 1 180.0808 1.29
  182.0715 C11H8N3+ 1 182.0713 1.26
  196.0866 C12H10N3+ 1 196.0869 -1.44
  197.1072 C13H13N2+ 1 197.1073 -0.41
  224.1182 C14H14N3+ 1 224.1182 -0.23
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  52.0182 6420.6 1
  54.0338 159321.2 27
  55.0417 32147.9 5
  68.0494 36085.7 6
  69.0447 78802.9 13
  80.0495 23445.5 3
  81.0447 5405702.5 919
  82.0525 5874156 999
  83.0603 18537.5 3
  93.0699 9164.1 1
  94.0651 15117.5 2
  95.0603 350246.2 59
  103.0543 30418.1 5
  104.0494 13014 2
  107.0603 67562.3 11
  108.0681 410033.3 69
  115.0541 26125.4 4
  116.0494 437691.7 74
  121.0759 45951.3 7
  128.0619 15443 2
  129.0698 143458.2 24
  130.0651 87680.9 14
  140.0492 6320 1
  142.0651 111768.3 19
  146.0964 8733.2 1
  154.0655 6053.1 1
  155.0604 7565.7 1
  156.0807 116349.3 19
  169.076 16229.6 2
  180.081 9626.2 1
  182.0715 10123.8 1
  196.0866 13498.9 2
  197.1072 7255.8 1
  224.1182 1359704.4 231
//