ACCESSION: MSBNK-LCSB-LU130504
RECORD_TITLE: CI-1044; 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 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 6803
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6801
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 7415593.875
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: splash10-0002-0090000000-119d2a21e7878f3e849a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0339 C5H4N+ 1 78.0338 0.37
91.0542 C7H7+ 1 91.0542 0.25
96.0445 C5H6NO+ 2 96.0444 0.81
104.0495 C7H6N+ 1 104.0495 0.4
106.0288 C6H4NO+ 2 106.0287 0.55
116.0496 C8H6N+ 1 116.0495 1.32
118.0651 C8H8N+ 1 118.0651 0.2
128.0495 C9H6N+ 1 128.0495 0.21
131.0604 C8H7N2+ 1 131.0604 0.06
132.0682 C8H8N2+ 1 132.0682 -0.03
143.0603 C9H7N2+ 1 143.0604 -0.46
145.0761 C9H9N2+ 1 145.076 0.22
155.0603 C10H7N2+ 1 155.0604 -0.3
170.0712 C10H8N3+ 2 170.0713 -0.72
173.071 C10H9N2O+ 2 173.0709 0.51
204.081 C15H10N+ 1 204.0808 1.23
221.1072 C15H13N2+ 1 221.1073 -0.62
231.0915 C16H11N2+ 1 231.0917 -0.86
232.1 C16H12N2+ 1 232.0995 2.12
233.0945 C15H11N3+ 2 233.0947 -0.86
246.1023 C16H12N3+ 2 246.1026 -1.19
247.1108 C16H13N3+ 2 247.1104 1.8
248.1182 C16H14N3+ 2 248.1182 0.03
257.0946 C17H11N3+ 3 257.0947 -0.68
258.1025 C17H12N3+ 2 258.1026 -0.36
274.0975 C17H12N3O+ 2 274.0975 -0.13
275.1054 C17H13N3O+ 2 275.1053 0.38
276.1132 C17H14N3O+ 2 276.1131 0.35
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
78.0339 40092.5 5
91.0542 13209.2 1
96.0445 15865.9 2
104.0495 7496.7 1
106.0288 57590.4 8
116.0496 7569 1
118.0651 18578.6 2
128.0495 15535 2
131.0604 18843.9 2
132.0682 23800.5 3
143.0603 8409.9 1
145.0761 388953 54
155.0603 11784.2 1
170.0712 39968.7 5
173.071 75834.5 10
204.081 18860.4 2
221.1072 33190.4 4
231.0915 49494.7 6
232.1 16992.6 2
233.0945 14410.6 2
246.1023 20081 2
247.1108 38169.5 5
248.1182 7182251.5 999
257.0946 7191.3 1
258.1025 20597.2 2
274.0975 13927.3 1
275.1054 9790.1 1
276.1132 102139.8 14
//
