ACCESSION: MSBNK-LCSB-LU075906
RECORD_TITLE: Fadrozole; 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 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 5528
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5526
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 17318835.75
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$SPLASH: splash10-001i-9000000000-36603e1d283e6320bdf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 0.05
  53.0386 C4H5+ 1 53.0386 0.43
  54.0338 C3H4N+ 1 54.0338 0.21
  55.0417 C3H5N+ 1 55.0417 0.29
  67.0416 C4H5N+ 1 67.0417 -0.89
  68.0494 C4H6N+ 1 68.0495 -0.7
  69.0446 C3H5N2+ 1 69.0447 -1.13
  80.0495 C5H6N+ 1 80.0495 0.27
  81.0447 C4H5N2+ 1 81.0447 0.18
  82.0525 C4H6N2+ 1 82.0525 -0.7
  89.0385 C7H5+ 1 89.0386 -0.54
  91.0542 C7H7+ 1 91.0542 -0.07
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0491 C4H5N3+ 1 95.0478 13.35
  95.0604 C5H7N2+ 1 95.0604 -0.25
  103.0542 C8H7+ 1 103.0542 -0.08
  104.0493 C7H6N+ 1 104.0495 -1.34
  105.0447 C6H5N2+ 1 105.0447 -0.46
  107.0604 C6H7N2+ 1 107.0604 -0.1
  108.0682 C6H8N2+ 1 108.0682 -0.41
  115.0542 C9H7+ 1 115.0542 -0.01
  116.0494 C8H6N+ 1 116.0495 -0.35
  121.076 C7H9N2+ 1 121.076 -0.4
  128.0499 C9H6N+ 1 128.0495 2.95
  128.062 C10H8+ 1 128.0621 -0.17
  129.0698 C10H9+ 1 129.0699 -0.74
  130.0651 C9H8N+ 1 130.0651 0.13
  140.0495 C10H6N+ 1 140.0495 0.09
  141.0572 C10H7N+ 1 141.0573 -0.65
  142.0652 C10H8N+ 1 142.0651 0.66
  145.0646 C8H7N3+ 1 145.0634 8.11
  146.0966 C10H12N+ 1 146.0964 1.45
  154.065 C11H8N+ 1 154.0651 -0.96
  155.0603 C10H7N2+ 1 155.0604 -0.52
  156.0808 C11H10N+ 1 156.0808 0.17
  169.0757 C11H9N2+ 1 169.076 -2.12
  224.118 C14H14N3+ 1 224.1182 -0.85
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  52.0182 13251 2
  53.0386 9540.9 1
  54.0338 773111 128
  55.0417 205576.7 34
  67.0416 8597.1 1
  68.0494 87703.2 14
  69.0446 31822.8 5
  80.0495 79002.4 13
  81.0447 5187957.5 860
  82.0525 6022468 999
  89.0385 135019.8 22
  91.0542 8229.1 1
  94.0651 12758.1 2
  95.0491 21201 3
  95.0604 146960.4 24
  103.0542 98371.4 16
  104.0493 11071.8 1
  105.0447 8154 1
  107.0604 112789.5 18
  108.0682 106117.8 17
  115.0542 115223.3 19
  116.0494 523487.6 86
  121.076 8519.2 1
  128.0499 7235.6 1
  128.062 79333.7 13
  129.0698 63974.4 10
  130.0651 35662.7 5
  140.0495 34316.8 5
  141.0572 8309.5 1
  142.0652 44806.5 7
  145.0646 8868.7 1
  146.0966 7404.6 1
  154.065 10810.3 1
  155.0603 22896.6 3
  156.0808 8492.5 1
  169.0757 8166.9 1
  224.118 7801.9 1
//