ACCESSION: MSBNK-LCSB-LU130502
RECORD_TITLE: CI-1044; 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 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 6814
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6812
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 7434350.375
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-df73c0b257dc5d0cf205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0287 C6H4NO+ 2 106.0287 -0.45
173.0711 C10H9N2O+ 2 173.0709 0.78
248.1182 C16H14N3+ 2 248.1182 -0.03
275.1056 C17H13N3O+ 2 275.1053 1.05
276.1131 C17H14N3O+ 2 276.1131 -0.32
277.0972 C17H13N2O2+ 3 277.0972 0.11
292.1281 C17H16N4O+ 2 292.1319 -12.82
380.1517 C23H18N5O+ 1 380.1506 2.97
381.1361 C23H17N4O2+ 1 381.1346 3.91
398.1613 C23H20N5O2+ 1 398.1612 0.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
106.0287 40369.2 5
173.0711 38736.1 5
248.1182 1455920.2 200
275.1056 15915.8 2
276.1131 7246628 999
277.0972 7933.1 1
292.1281 16568 2
380.1517 13149.1 1
381.1361 23125.7 3
398.1613 88136.7 12
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