ACCESSION: MSBNK-LCSB-LU121704
RECORD_TITLE: CI-1018; LC-ESI-QFT; MS2; CE: 60; 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 8935
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8933
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 22786441
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$SPLASH: splash10-0002-0090000000-d45d1a3f4cfd1053b4a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.41
  80.0494 C5H6N+ 1 80.0495 -1.22
  105.0447 C6H5N2+ 1 105.0447 -0.19
  106.0287 C6H4NO+ 2 106.0287 -0.24
  115.054 C9H7+ 1 115.0542 -2.38
  116.0494 C8H6N+ 1 116.0495 -0.92
  123.0552 C6H7N2O+ 1 123.0553 -0.61
  143.0731 C10H9N+ 1 143.073 0.8
  144.0807 C10H10N+ 1 144.0808 -0.46
  155.0603 C10H7N2+ 1 155.0604 -0.4
  159.0916 C10H11N2+ 1 159.0917 -0.41
  162.0912 C10H12NO+ 2 162.0913 -0.59
  167.0729 C12H9N+ 1 167.073 -0.09
  168.081 C12H10N+ 1 168.0808 1.2
  169.076 C11H9N2+ 1 169.076 -0.4
  172.0757 C11H10NO+ 2 172.0757 -0.05
  186.1025 C11H12N3+ 2 186.1026 -0.59
  205.0887 C15H11N+ 1 205.0886 0.36
  220.1123 C16H14N+ 1 220.1121 0.8
  231.091 C16H11N2+ 2 231.0917 -2.98
  232.0994 C16H12N2+ 1 232.0995 -0.57
  242.0841 C17H10N2+ 1 242.0838 1.08
  245.1079 C17H13N2+ 1 245.1073 2.5
  246.1158 C17H14N2+ 1 246.1151 2.76
  247.1228 C17H15N2+ 1 247.123 -0.81
  256.0998 C18H12N2+ 1 256.0995 1.25
  257.1075 C18H13N2+ 1 257.1073 0.61
  259.0859 C17H11N2O+ 1 259.0866 -2.5
  260.094 C17H12N2O+ 1 260.0944 -1.59
  263.1176 C17H15N2O+ 1 263.1179 -0.99
  273.102 C18H13N2O+ 1 273.1022 -1
  274.1087 C18H14N2O+ 1 274.1101 -5.04
  275.1176 C18H15N2O+ 1 275.1179 -0.96
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  78.0338 94194.9 4
  80.0494 62974.1 3
  105.0447 50379 2
  106.0287 88962.9 4
  115.054 27202.9 1
  116.0494 46156.5 2
  123.0552 246110.3 12
  143.0731 24860.4 1
  144.0807 691731.6 35
  155.0603 42238.8 2
  159.0916 33635.9 1
  162.0912 42293.5 2
  167.0729 27338.8 1
  168.081 22748.8 1
  169.076 36199.5 1
  172.0757 98829.2 5
  186.1025 26813 1
  205.0887 20472.8 1
  220.1123 34987.5 1
  231.091 65946.4 3
  232.0994 83346.5 4
  242.0841 30699.1 1
  245.1079 29997.4 1
  246.1158 42116.6 2
  247.1228 19233070 999
  256.0998 36098.2 1
  257.1075 73888.8 3
  259.0859 67947.6 3
  260.094 106456.2 5
  263.1176 91388.7 4
  273.102 27190.7 1
  274.1087 23568.7 1
  275.1176 368407.8 19
//