ACCESSION: MSBNK-LCSB-LU121702
RECORD_TITLE: CI-1018; LC-ESI-QFT; MS2; CE: 30; 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 8964
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8961
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 23527534.5
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$SPLASH: splash10-004i-0090000000-29018a07ea37b1ee8db3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0287 C6H4NO+ 2 106.0287 -0.09
  123.0553 C6H7N2O+ 1 123.0553 -0.3
  172.0756 C11H10NO+ 2 172.0757 -0.76
  247.1229 C17H15N2+ 1 247.123 -0.44
  266.1287 C16H16N3O+ 2 266.1288 -0.16
  274.1105 C18H14N2O+ 1 274.1101 1.42
  275.1177 C18H15N2O+ 1 275.1179 -0.85
  290.1287 C18H16N3O+ 2 290.1288 -0.32
  291.1371 C18H17N3O+ 2 291.1366 1.74
  369.1708 C23H21N4O+ 1 369.171 -0.54
  379.1549 C24H19N4O+ 1 379.1553 -1.1
  380.1395 C24H18N3O2+ 1 380.1394 0.41
  397.1659 C24H21N4O2+ 1 397.1659 -0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  106.0287 89406.3 5
  123.0553 59639.1 3
  172.0756 74975.2 4
  247.1229 3923571.5 239
  266.1287 36959.2 2
  274.1105 16541.4 1
  275.1177 16384281 999
  290.1287 94659.2 5
  291.1371 19978.1 1
  369.1708 373153.9 22
  379.1549 95114.8 5
  380.1395 54043.4 3
  397.1659 447531.3 27
//