ACCESSION: MSBNK-LCSB-LU121706
RECORD_TITLE: CI-1018; LC-ESI-QFT; MS2; CE: 90; 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 8920
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8918
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 21949929.5
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: splash10-0005-0890000000-91790547a789b3fe291d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.32
65.0386 C5H5+ 1 65.0386 0.14
77.0386 C6H5+ 1 77.0386 0.57
78.0338 C5H4N+ 1 78.0338 -0.41
79.0416 C5H5N+ 1 79.0417 -0.25
80.0495 C5H6N+ 1 80.0495 -0.07
89.0385 C7H5+ 1 89.0386 -0.38
91.0542 C7H7+ 1 91.0542 0
95.0492 C6H7O+ 2 95.0491 0.19
95.0604 C5H7N2+ 1 95.0604 -0.08
96.0445 C5H6NO+ 1 96.0444 1.36
103.0542 C8H7+ 1 103.0542 -0.4
104.0495 C7H6N+ 1 104.0495 -0.04
105.0337 C7H5O+ 1 105.0335 2.38
105.0447 C6H5N2+ 1 105.0447 0.1
106.0287 C6H4NO+ 2 106.0287 -0.45
111.0314 C5H5NO2+ 2 111.0315 -0.36
115.0542 C9H7+ 1 115.0542 0.01
116.0494 C8H6N+ 1 116.0495 -0.39
116.062 C9H8+ 1 116.0621 -0.15
117.0573 C8H7N+ 1 117.0573 -0.22
117.0699 C9H9+ 1 117.0699 -0.18
118.065 C8H8N+ 1 118.0651 -1.48
123.0552 C6H7N2O+ 1 123.0553 -0.67
128.0495 C9H6N+ 1 128.0495 -0.15
128.062 C10H8+ 1 128.0621 -0.41
129.0573 C9H7N+ 1 129.0573 -0.36
130.0652 C9H8N+ 1 130.0651 0.25
131.0729 C9H9N+ 1 131.073 -0.07
132.0808 C9H10N+ 1 132.0808 0.53
134.06 C8H8NO+ 2 134.06 -0.06
135.0804 C9H11O+ 2 135.0804 -0.17
140.0494 C10H6N+ 1 140.0495 -0.23
141.0574 C10H7N+ 1 141.0573 0.88
142.0652 C10H8N+ 1 142.0651 0.46
143.073 C10H9N+ 1 143.073 0.27
144.0808 C10H10N+ 1 144.0808 -0.14
145.0659 C10H9O+ 1 145.0648 7.5
145.0759 C9H9N2+ 1 145.076 -0.52
146.06 C9H8NO+ 2 146.06 -0.14
154.065 C11H8N+ 1 154.0651 -1.03
155.0603 C10H7N2+ 1 155.0604 -0.5
156.0808 C11H10N+ 1 156.0808 0.19
158.0601 C10H8NO+ 2 158.06 0.57
159.0917 C10H11N2+ 1 159.0917 0.36
160.0757 C10H10NO+ 2 160.0757 -0.16
165.0697 C13H9+ 1 165.0699 -0.88
167.0729 C12H9N+ 1 167.073 -0.54
168.0681 C11H8N2+ 1 168.0682 -0.42
169.076 C11H9N2+ 1 169.076 -0.13
174.0917 C11H12NO+ 2 174.0913 1.91
178.0778 C14H10+ 1 178.0777 0.31
180.0807 C13H10N+ 1 180.0808 -0.15
185.071 C11H9N2O+ 1 185.0709 0.24
187.0866 C11H11N2O+ 1 187.0866 0.12
190.0652 C14H8N+ 1 190.0651 0.19
191.0731 C14H9N+ 1 191.073 1.01
192.0807 C14H10N+ 1 192.0808 -0.25
193.1012 C15H13+ 1 193.1012 0.31
201.1029 C12H13N2O+ 1 201.1022 3.44
202.0777 C16H10+ 1 202.0777 -0.03
203.073 C15H9N+ 1 203.073 0.39
203.0857 C16H11+ 1 203.0855 0.67
204.0807 C15H10N+ 1 204.0808 -0.19
205.0761 C14H9N2+ 1 205.076 0.38
205.0886 C15H11N+ 1 205.0886 -0.01
206.0837 C14H10N2+ 1 206.0838 -0.78
207.0919 C14H11N2+ 1 207.0917 1.09
215.0731 C16H9N+ 1 215.073 0.82
217.0887 C16H11N+ 1 217.0886 0.23
218.0838 C15H10N2+ 1 218.0838 -0.08
218.0964 C16H12N+ 1 218.0964 -0.09
219.0916 C15H11N2+ 1 219.0917 -0.19
219.1043 C16H13N+ 1 219.1043 0.08
220.0994 C15H12N2+ 1 220.0995 -0.51
220.1121 C16H14N+ 1 220.1121 0.03
221.1072 C15H13N2+ 1 221.1073 -0.69
228.0805 C17H10N+ 1 228.0808 -1.3
229.0885 C17H11N+ 1 229.0886 -0.4
230.0838 C16H10N2+ 1 230.0838 -0.43
230.0963 C17H12N+ 1 230.0964 -0.38
231.0917 C16H11N2+ 1 231.0917 0.06
232.0995 C16H12N2+ 1 232.0995 0.02
242.0835 C17H10N2+ 1 242.0838 -1.32
245.1074 C17H13N2+ 1 245.1073 0.32
246.1152 C17H14N2+ 1 246.1151 0.22
247.1229 C17H15N2+ 1 247.123 -0.25
255.0919 C18H11N2+ 1 255.0917 0.76
256.0996 C18H12N2+ 1 256.0995 0.54
257.1073 C18H13N2+ 1 257.1073 -0.22
258.0786 C17H10N2O+ 1 258.0788 -0.81
259.0866 C17H11N2O+ 1 259.0866 -0.02
260.0946 C17H12N2O+ 1 260.0944 0.76
263.1179 C17H15N2O+ 1 263.1179 -0.06
273.1024 C18H13N2O+ 1 273.1022 0.68
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
53.0386 31440.9 4
65.0386 24598.8 3
77.0386 16115 2
78.0338 131378.9 18
79.0416 25331.7 3
80.0495 167543.8 23
89.0385 38500.3 5
91.0542 681289.1 96
95.0492 44345.8 6
95.0604 43787.1 6
96.0445 23070.2 3
103.0542 50644.4 7
104.0495 192494.2 27
105.0337 7394 1
105.0447 84136.4 11
106.0287 24932.2 3
111.0314 13523.4 1
115.0542 1721436 244
116.0494 131316.7 18
116.062 97091.2 13
117.0573 99952 14
117.0699 397403.2 56
118.065 32756.6 4
123.0552 122807.6 17
128.0495 138664.7 19
128.062 16257.2 2
129.0573 171793.5 24
130.0652 107712.9 15
131.0729 71965.6 10
132.0808 16699 2
134.06 56322.5 7
135.0804 201846.1 28
140.0494 36956.3 5
141.0574 60622.7 8
142.0652 551350.9 78
143.073 1156274 164
144.0808 3006871.5 426
145.0659 31598.9 4
145.0759 243801.5 34
146.06 62870.6 8
154.065 7236.4 1
155.0603 102867.2 14
156.0808 13001.2 1
158.0601 18893.6 2
159.0917 13952.4 1
160.0757 192161.9 27
165.0697 34090.9 4
167.0729 36365.2 5
168.0681 102103.2 14
169.076 497502.3 70
174.0917 26545.5 3
178.0778 103239 14
180.0807 13492.1 1
185.071 20942.2 2
187.0866 7298.1 1
190.0652 32572.3 4
191.0731 10917.1 1
192.0807 20087.5 2
193.1012 16117.9 2
201.1029 9752.5 1
202.0777 28497.6 4
203.073 20822.3 2
203.0857 17135.5 2
204.0807 413233.9 58
205.0761 68962.4 9
205.0886 144932.7 20
206.0837 18652.5 2
207.0919 12773.2 1
215.0731 11253.3 1
217.0887 35586.4 5
218.0838 70819.5 10
218.0964 92189.1 13
219.0916 58374.9 8
219.1043 66374 9
220.0994 21719 3
220.1121 78856.4 11
221.1072 16908.1 2
228.0805 15053.1 2
229.0885 12275.7 1
230.0838 38812.5 5
230.0963 32697.2 4
231.0917 1467925.1 208
232.0995 395835.5 56
242.0835 28024.1 3
245.1074 456028.6 64
246.1152 164195.8 23
247.1229 7036356 999
255.0919 36033.1 5
256.0996 32049.7 4
257.1073 8210.8 1
258.0786 27381.9 3
259.0866 64743.2 9
260.0946 15850.7 2
263.1179 17283.9 2
273.1024 15353 2
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