ACCESSION: MSBNK-LCSB-LU075905
RECORD_TITLE: Fadrozole; 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 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 5562
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5560
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 16428642.9375
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$SPLASH: splash10-001i-9100000000-7037226e63fd4f82380f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -0.61
  54.0338 C3H4N+ 1 54.0338 0.28
  55.0417 C3H5N+ 1 55.0417 0.01
  68.0494 C4H6N+ 1 68.0495 -0.81
  69.0447 C3H5N2+ 1 69.0447 -0.58
  80.0495 C5H6N+ 1 80.0495 0.08
  81.0447 C4H5N2+ 1 81.0447 0.28
  82.0525 C4H6N2+ 1 82.0525 -0.61
  83.0603 C4H7N2+ 1 83.0604 -0.64
  89.0385 C7H5+ 1 89.0386 -1.22
  94.0652 C6H8N+ 1 94.0651 1.16
  95.0491 C4H5N3+ 1 95.0478 13.59
  95.0604 C5H7N2+ 1 95.0604 -0.25
  103.0542 C8H7+ 1 103.0542 -0.08
  104.0496 C7H6N+ 1 104.0495 0.79
  107.0604 C6H7N2+ 1 107.0604 -0.1
  108.0682 C6H8N2+ 1 108.0682 -0.2
  115.0542 C9H7+ 1 115.0542 -0.48
  116.0494 C8H6N+ 1 116.0495 -0.28
  121.076 C7H9N2+ 1 121.076 -0.46
  128.0621 C10H8+ 1 128.0621 0.18
  129.0698 C10H9+ 1 129.0699 -0.27
  130.0651 C9H8N+ 1 130.0651 0.13
  140.0494 C10H6N+ 1 140.0495 -0.46
  142.0651 C10H8N+ 1 142.0651 0.02
  146.0964 C10H12N+ 1 146.0964 -0.22
  154.0652 C11H8N+ 1 154.0651 0.63
  155.0604 C10H7N2+ 1 155.0604 0.17
  156.0806 C11H10N+ 1 156.0808 -0.81
  169.0761 C11H9N2+ 1 169.076 0.4
  180.0806 C13H10N+ 1 180.0808 -1
  182.0711 C11H8N3+ 1 182.0713 -0.92
  224.1182 C14H14N3+ 1 224.1182 -0.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.0181 7304.6 1
  54.0338 455590.2 64
  55.0417 106632.1 15
  68.0494 80229.1 11
  69.0447 49488.2 7
  80.0495 40209 5
  81.0447 5670767.5 802
  82.0525 7055715 999
  83.0603 8397.1 1
  89.0385 48297.3 6
  94.0652 17089.7 2
  95.0491 14636.1 2
  95.0604 274368.2 38
  103.0542 68614.2 9
  104.0496 15989.1 2
  107.0604 103406.6 14
  108.0682 260250.5 36
  115.0542 80234.8 11
  116.0494 534568.9 75
  121.076 26979.9 3
  128.0621 46746.6 6
  129.0698 126259.8 17
  130.0651 84458.1 11
  140.0494 23287.9 3
  142.0651 82428.7 11
  146.0964 8862.5 1
  154.0652 7104 1
  155.0604 15548.3 2
  156.0806 51382.9 7
  169.0761 12339.8 1
  180.0806 9534 1
  182.0711 7261.1 1
  224.1182 143346.1 20
//