ACCESSION: MSBNK-LCSB-LU130503
RECORD_TITLE: CI-1044; 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 1305
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6797
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6796
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CI-1044
CH$NAME: N-[(11R)-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₁₉N₅O₂
CH$EXACT_MASS: 397.1539
CH$SMILES: NC1=CC2=C3N(CCC3=C1)C(=O)[C@H](NC(=O)C1=CC=CN=C1)N=C2C1=CC=CC=C1
CH$IUPAC: InChI=1S/C23H19N5O2/c24-17-11-15-8-10-28-20(15)18(12-17)19(14-5-2-1-3-6-14)26-21(23(28)30)27-22(29)16-7-4-9-25-13-16/h1-7,9,11-13,21H,8,10,24H2,(H,27,29)/t21-/m0/s1
CH$LINK: PUBCHEM CID:9843744
CH$LINK: INCHIKEY XGXOSJSGDNPEEF-NRFANRHFSA-N
CH$LINK: CHEMSPIDER 8019459

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 12.998 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 398.1612
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6399614.6875
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$SPLASH: splash10-0002-0090000000-b076d1fa2f4278d84363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0337 C5H4N+ 1 78.0338 -1.78
  106.0287 C6H4NO+ 2 106.0287 -0.45
  145.076 C9H9N2+ 1 145.076 -0.31
  173.0709 C10H9N2O+ 2 173.0709 -0.02
  183.0553 C11H7N2O+ 2 183.0553 -0.04
  247.1103 C16H13N3+ 2 247.1104 -0.55
  248.1181 C16H14N3+ 2 248.1182 -0.65
  258.1029 C17H12N3+ 2 258.1026 1.18
  275.1048 C17H13N3O+ 2 275.1053 -1.83
  276.113 C17H14N3O+ 2 276.1131 -0.43
  292.1299 C17H16N4O+ 2 292.1319 -6.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.0337 14423.5 2
  106.0287 70461.4 11
  145.076 61803.5 9
  173.0709 158411.8 25
  183.0553 9311.6 1
  247.1103 9281.7 1
  248.1181 6319929.5 999
  258.1029 11549 1
  275.1048 23951.8 3
  276.113 1573020.6 248
  292.1299 14237.5 2
//