ACCESSION: MSBNK-LCSB-LU121701
RECORD_TITLE: CI-1018; LC-ESI-QFT; MS2; CE: 15; 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 1217
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 8965
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8963
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CI-1018
CH$NAME: N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₄O₂
CH$EXACT_MASS: 396.1586
CH$SMILES: CC1=CC2=C3N(CC2)C(=O)[C@H](NC(=O)C2=CC=NC=C2)N=C(C2=CC=CC=C2)C3=C1
CH$IUPAC: InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
CH$LINK: PUBCHEM CID:9865514
CH$LINK: INCHIKEY KYFWUBJMTHVBIF-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER 8041205

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.174 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23930202
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$SPLASH: splash10-0002-0049000000-9c677ed7042b5231fdd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  247.1217 C17H15N2+ 2 247.123 -5.01
  275.1179 C18H15N2O+ 1 275.1179 -0.07
  369.1711 C23H21N4O+ 1 369.171 0.2
  380.1405 C24H18N3O2+ 1 380.1394 3.14
  397.166 C24H21N4O2+ 1 397.1659 0.31
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  247.1217 106341.9 8
  275.1179 5628456 455
  369.1711 47912.8 3
  380.1405 24571.4 1
  397.166 12345983 999
//