ACCESSION: MSBNK-LCSB-LU121703
RECORD_TITLE: CI-1018; 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 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 8956
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8954
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 20629844.25
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-ad900c4f29d8f4dca3e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0338 C5H4N+ 1 78.0338 -0.51
80.0494 C5H6N+ 1 80.0495 -0.55
105.0447 C6H5N2+ 1 105.0447 -0.7
106.0287 C6H4NO+ 2 106.0287 -0.24
123.0552 C6H7N2O+ 1 123.0553 -0.49
144.0808 C10H10N+ 1 144.0808 -0.14
159.0917 C10H11N2+ 1 159.0917 0.07
162.0911 C10H12NO+ 2 162.0913 -1.43
168.0807 C12H10N+ 1 168.0808 -0.71
172.0756 C11H10NO+ 2 172.0757 -0.58
183.0554 C11H7N2O+ 1 183.0553 0.79
186.1026 C11H12N3+ 2 186.1026 0.07
211.0866 C13H11N2O+ 1 211.0866 -0.08
232.0991 C16H12N2+ 1 232.0995 -1.56
247.1228 C17H15N2+ 1 247.123 -0.68
257.1075 C18H13N2+ 1 257.1073 0.73
260.0941 C17H12N2O+ 1 260.0944 -1.12
262.1327 C17H16N3+ 2 262.1339 -4.35
263.1176 C17H15N2O+ 1 263.1179 -1.1
274.1099 C18H14N2O+ 1 274.1101 -0.59
274.135 C20H18O+ 2 274.1352 -0.72
275.1177 C18H15N2O+ 1 275.1179 -0.73
290.1283 C18H16N3O+ 2 290.1288 -1.69
369.1712 C23H21N4O+ 1 369.171 0.7
379.1554 C24H19N4O+ 1 379.1553 0.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
78.0338 34704.3 2
80.0494 35727.3 2
105.0447 18592 1
106.0287 141884.7 8
123.0552 200102.1 12
144.0808 165108 10
159.0917 16841.4 1
162.0911 29785.7 1
168.0807 49002.2 2
172.0756 255701.9 15
183.0554 21307.4 1
186.1026 32653.1 1
211.0866 17779.2 1
232.0991 25702.3 1
247.1228 16390620 999
257.1075 45525.9 2
260.0941 80402.1 4
262.1327 21045.7 1
263.1176 34657.5 2
274.1099 35308.3 2
274.135 18753.6 1
275.1177 4007494.8 244
290.1283 65102.3 3
369.1712 52721.2 3
379.1554 47525.1 2
//
