ACCESSION: MSBNK-LCSB-LU121705
RECORD_TITLE: CI-1018; LC-ESI-QFT; MS2; CE: 75; 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 8923
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8921
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 21388337.3125
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: splash10-0002-0290000000-72a57dbec9f046cb51a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0338 C5H4N+ 1 78.0338 -0.51
80.0494 C5H6N+ 1 80.0495 -1.03
91.0542 C7H7+ 1 91.0542 -0.67
95.0604 C5H7N2+ 1 95.0604 0.56
96.0442 C5H6NO+ 2 96.0444 -1.9
104.0494 C7H6N+ 1 104.0495 -0.55
105.0446 C6H5N2+ 1 105.0447 -1.06
106.0287 C6H4NO+ 2 106.0287 -0.38
115.0542 C9H7+ 1 115.0542 -0.45
116.0494 C8H6N+ 1 116.0495 -0.59
116.062 C9H8+ 1 116.0621 -0.55
117.0573 C8H7N+ 1 117.0573 -0.35
117.0698 C9H9+ 1 117.0699 -0.44
123.0552 C6H7N2O+ 1 123.0553 -0.43
128.0493 C9H6N+ 1 128.0495 -1.34
129.0572 C9H7N+ 1 129.0573 -0.83
130.0649 C9H8N+ 1 130.0651 -1.39
131.0728 C9H9N+ 1 131.073 -0.77
132.0808 C9H10N+ 1 132.0808 0.18
135.0804 C9H11O+ 2 135.0804 -0.4
142.0651 C10H8N+ 1 142.0651 0.03
143.0729 C10H9N+ 1 143.073 -0.16
144.0807 C10H10N+ 1 144.0808 -0.56
145.0759 C9H9N2+ 1 145.076 -0.73
146.0599 C9H8NO+ 2 146.06 -1.08
155.0603 C10H7N2+ 1 155.0604 -0.69
159.0914 C10H11N2+ 1 159.0917 -2.04
160.0756 C10H10NO+ 2 160.0757 -0.44
167.0731 C12H9N+ 1 167.073 1.19
168.0678 C11H8N2+ 1 168.0682 -2.23
169.076 C11H9N2+ 1 169.076 -0.4
178.0777 C14H10+ 1 178.0777 0.14
204.0807 C15H10N+ 1 204.0808 -0.34
205.0761 C14H9N2+ 1 205.076 0.3
205.0886 C15H11N+ 1 205.0886 -0.23
218.0838 C15H10N2+ 1 218.0838 -0.29
218.0964 C16H12N+ 1 218.0964 0.05
219.0917 C15H11N2+ 1 219.0917 0.02
219.1044 C16H13N+ 1 219.1043 0.49
220.1118 C16H14N+ 1 220.1121 -1.07
230.0964 C17H12N+ 1 230.0964 0.09
231.0916 C16H11N2+ 1 231.0917 -0.34
232.0995 C16H12N2+ 1 232.0995 -0.18
242.0841 C17H10N2+ 1 242.0838 1.01
245.1075 C17H13N2+ 1 245.1073 0.57
246.1154 C17H14N2+ 1 246.1151 0.84
247.1228 C17H15N2+ 1 247.123 -0.75
255.0917 C18H11N2+ 1 255.0917 0.16
256.0993 C18H12N2+ 2 256.0995 -0.77
257.1075 C18H13N2+ 1 257.1073 0.73
259.0864 C17H11N2O+ 1 259.0866 -0.61
260.0938 C17H12N2O+ 1 260.0944 -2.29
263.1176 C17H15N2O+ 1 263.1179 -1.22
273.1022 C18H13N2O+ 1 273.1022 0.01
275.1172 C18H15N2O+ 1 275.1179 -2.62
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
78.0338 121640.7 8
80.0494 98891.5 6
91.0542 153821.4 10
95.0604 24883.2 1
96.0442 20144.6 1
104.0494 73437.4 5
105.0446 58530.8 4
106.0287 51622 3
115.0542 377626.8 26
116.0494 75617.2 5
116.062 16421.2 1
117.0573 28482.3 1
117.0698 144133.8 10
123.0552 185522.2 12
128.0493 38404.1 2
129.0572 34244.1 2
130.0649 37045.4 2
131.0728 39089.5 2
132.0808 19493.8 1
135.0804 100715.2 7
142.0651 148357.4 10
143.0729 282208 19
144.0807 2041878.9 142
145.0759 111687.1 7
146.0599 17745.3 1
155.0603 65943.6 4
159.0914 18426.9 1
160.0756 63984 4
167.0731 25836.5 1
168.0678 29810.7 2
169.076 238979 16
178.0777 23803.9 1
204.0807 86387.8 6
205.0761 23302.5 1
205.0886 88090.4 6
218.0838 32634.7 2
218.0964 24498.7 1
219.0917 25297.3 1
219.1044 25717.5 1
220.1118 71412.6 4
230.0964 24964.4 1
231.0916 547444 38
232.0995 304652.2 21
242.0841 43059.7 3
245.1075 166784.5 11
246.1154 116148.3 8
247.1228 14309849 999
255.0917 16897.8 1
256.0993 45675.2 3
257.1075 27745.3 1
259.0864 105840.9 7
260.0938 50183.8 3
263.1176 53863.5 3
273.1022 30129.2 2
275.1172 26247.6 1
//
