ACCESSION: MSBNK-LCSB-LU130506
RECORD_TITLE: CI-1044; 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 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 6780
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6778
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 7529620.125
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: splash10-0002-1970000000-26d74ac65fcec564df94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.21
67.0543 C5H7+ 1 67.0542 1.44
78.0338 C5H4N+ 1 78.0338 -0.02
79.0542 C6H7+ 1 79.0542 0.29
80.0495 C5H6N+ 1 80.0495 -0.17
89.0386 C7H5+ 1 89.0386 0.05
91.0542 C7H7+ 1 91.0542 0.08
94.0651 C6H8N+ 1 94.0651 0.18
95.0492 C6H7O+ 2 95.0491 0.43
96.0444 C5H6NO+ 2 96.0444 -0.15
104.0495 C7H6N+ 1 104.0495 -0.11
105.0447 C6H5N2+ 1 105.0447 -0.48
105.0571 C7H7N+ 1 105.0573 -1.89
106.029 C6H4NO+ 2 106.0287 2.21
110.0603 C6H8NO+ 2 110.06 2.01
116.0495 C8H6N+ 1 116.0495 -0.13
117.0573 C8H7N+ 1 117.0573 -0.09
118.0651 C8H8N+ 1 118.0651 -0.19
119.0605 C7H7N2+ 1 119.0604 0.7
123.0553 C6H7N2O+ 2 123.0553 -0.18
128.0495 C9H6N+ 1 128.0495 -0.03
129.0448 C8H5N2+ 1 129.0447 0.37
129.0574 C9H7N+ 1 129.0573 0.82
131.0604 C8H7N2+ 1 131.0604 0.18
132.0682 C8H8N2+ 1 132.0682 0.09
133.076 C8H9N2+ 1 133.076 0.11
134.06 C8H8NO+ 2 134.06 -0.28
136.0756 C8H10NO+ 2 136.0757 -0.58
142.0525 C9H6N2+ 1 142.0525 -0.59
143.0604 C9H7N2+ 1 143.0604 0.39
144.0683 C9H8N2+ 1 144.0682 0.52
145.076 C9H9N2+ 1 145.076 0.01
146.0601 C9H8NO+ 2 146.06 0.07
152.0619 C12H8+ 1 152.0621 -1.01
153.0447 C10H5N2+ 1 153.0447 -0.15
153.07 C12H9+ 1 153.0699 0.81
154.0651 C11H8N+ 1 154.0651 -0.34
155.0603 C10H7N2+ 1 155.0604 -0.2
156.0558 C9H6N3+ 2 156.0556 1.21
159.0555 C9H7N2O+ 2 159.0553 1.18
160.0757 C10H10NO+ 2 160.0757 -0.06
161.0708 C9H9N2O+ 2 161.0709 -0.78
165.0698 C13H9+ 1 165.0699 -0.6
167.0857 C13H11+ 1 167.0855 0.99
170.0713 C10H8N3+ 2 170.0713 -0.09
171.0555 C10H7N2O+ 2 171.0553 1.03
171.0789 C10H9N3+ 2 171.0791 -1.06
176.0621 C14H8+ 1 176.0621 0.28
177.0698 C14H9+ 1 177.0699 -0.48
180.0807 C13H10N+ 1 180.0808 -0.24
191.0604 C13H7N2+ 1 191.0604 0.3
191.0726 C14H9N+ 1 191.073 -1.87
192.0812 C14H10N+ 1 192.0808 1.98
193.0762 C13H9N2+ 1 193.076 0.98
193.0888 C14H11N+ 1 193.0886 1.04
194.0965 C14H12N+ 1 194.0964 0.27
203.0729 C15H9N+ 1 203.073 -0.29
204.0808 C15H10N+ 1 204.0808 0.19
205.0761 C14H9N2+ 1 205.076 0.45
205.0886 C15H11N+ 1 205.0886 0.14
206.0839 C14H10N2+ 1 206.0838 0.25
207.0914 C14H11N2+ 1 207.0917 -1.49
208.1 C14H12N2+ 1 208.0995 2.21
214.0651 C16H8N+ 1 214.0651 -0.35
216.0683 C15H8N2+ 1 216.0682 0.36
218.0839 C15H10N2+ 1 218.0838 0.27
219.0916 C15H11N2+ 1 219.0917 -0.54
220.0762 C15H10NO+ 2 220.0757 2.29
220.0871 C14H10N3+ 2 220.0869 0.82
220.0997 C15H12N2+ 1 220.0995 0.88
221.0952 C14H11N3+ 2 221.0947 2.09
221.1071 C15H13N2+ 1 221.1073 -0.82
229.076 C16H9N2+ 1 229.076 -0.13
230.084 C16H10N2+ 1 230.0838 0.63
231.0917 C16H11N2+ 1 231.0917 -0.07
232.0869 C15H10N3+ 2 232.0869 -0.1
232.0997 C16H12N2+ 1 232.0995 0.68
233.0947 C15H11N3+ 2 233.0947 -0.2
233.1081 C16H13N2+ 1 233.1073 3.25
234.079 C15H10N2O+ 2 234.0788 1.15
246.1026 C16H12N3+ 2 246.1026 0.17
247.1104 C16H13N3+ 2 247.1104 0.07
248.1182 C16H14N3+ 2 248.1182 -0.03
257.095 C17H11N3+ 2 257.0947 0.98
258.1028 C17H12N3+ 2 258.1026 1.06
259.0863 C17H11N2O+ 2 259.0866 -1.08
262.0738 C16H10N2O2+ 3 262.0737 0.48
274.0976 C17H12N3O+ 2 274.0975 0.54
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
65.0386 23710.1 11
67.0543 7156.2 3
78.0338 97003.6 47
79.0542 5495.3 2
80.0495 12879.7 6
89.0386 32798.3 16
91.0542 474437.9 233
94.0651 5552 2
95.0492 26346.9 12
96.0444 39086.6 19
104.0495 115332 56
105.0447 16554.8 8
105.0571 12297.3 6
106.029 17078.3 8
110.0603 8045.2 3
116.0495 163068 80
117.0573 240630.9 118
118.0651 421514.7 207
119.0605 7261.5 3
123.0553 4365.7 2
128.0495 466543.6 230
129.0448 25788 12
129.0574 9952.7 4
131.0604 43729.4 21
132.0682 159046.9 78
133.076 6172.3 3
134.06 105406.3 51
136.0756 30143.1 14
142.0525 26564.6 13
143.0604 227516.2 112
144.0683 108659.5 53
145.076 1202727.1 593
146.0601 70169.3 34
152.0619 13950.6 6
153.0447 115449.4 56
153.07 10218.1 5
154.0651 8492.2 4
155.0603 16227.5 8
156.0558 9276.4 4
159.0555 11077.8 5
160.0757 4046 1
161.0708 9964.3 4
165.0698 13243.5 6
167.0857 14712.1 7
170.0713 312107.6 153
171.0555 6641 3
171.0789 16151.8 7
176.0621 36677.6 18
177.0698 46546.3 22
180.0807 52978.1 26
191.0604 18960.7 9
191.0726 4885.2 2
192.0812 7800.1 3
193.0762 5848.6 2
193.0888 19260.4 9
194.0965 42674.8 21
203.0729 81690 40
204.0808 243073.3 119
205.0761 49202.7 24
205.0886 21051.5 10
206.0839 62407.4 30
207.0914 30486.1 15
208.1 4872.1 2
214.0651 7914 3
216.0683 13962.7 6
218.0839 6871 3
219.0916 98052.9 48
220.0762 3826.1 1
220.0871 20066.6 9
220.0997 27832.6 13
221.0952 6829.6 3
221.1071 54419.4 26
229.076 44698.6 22
230.084 67226.3 33
231.0917 250991.6 123
232.0869 31409.1 15
232.0997 52533.3 25
233.0947 81005.2 39
233.1081 4625.9 2
234.079 6241 3
246.1026 214986.9 106
247.1104 57637.4 28
248.1182 2025738.2 999
257.095 4285.7 2
258.1028 3260.5 1
259.0863 3941 1
262.0738 8357.5 4
274.0976 5949.8 2
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