ACCESSION: MSBNK-LCSB-LU130505
RECORD_TITLE: CI-1044; 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 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 6785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6781
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 5575434.25
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: splash10-0002-0390000000-8614fce1ba5e850da4bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0339 C5H4N+ 1 78.0338 0.47
80.0495 C5H6N+ 1 80.0495 0.88
91.0543 C7H7+ 1 91.0542 0.42
96.0444 C5H6NO+ 2 96.0444 0.17
104.0494 C7H6N+ 1 104.0495 -0.26
106.0288 C6H4NO+ 2 106.0287 0.19
110.0602 C6H8NO+ 2 110.06 1.25
116.0495 C8H6N+ 1 116.0495 0.07
117.0573 C8H7N+ 1 117.0573 -0.16
118.0651 C8H8N+ 1 118.0651 0.14
123.0553 C6H7N2O+ 2 123.0553 0.19
128.0495 C9H6N+ 1 128.0495 0.09
129.0445 C8H5N2+ 1 129.0447 -1.52
131.0604 C8H7N2+ 1 131.0604 0.18
132.0682 C8H8N2+ 1 132.0682 0.2
133.0764 C8H9N2+ 1 133.076 2.97
134.0602 C8H8NO+ 2 134.06 0.85
136.0757 C8H10NO+ 2 136.0757 0.43
143.0604 C9H7N2+ 1 143.0604 0.39
144.0684 C9H8N2+ 1 144.0682 1.15
145.0761 C9H9N2+ 1 145.076 0.32
146.0602 C9H8NO+ 2 146.06 1.01
153.0448 C10H5N2+ 1 153.0447 0.55
155.0603 C10H7N2+ 1 155.0604 -0.2
156.0556 C9H6N3+ 2 156.0556 -0.06
161.071 C9H9N2O+ 2 161.0709 0.26
167.0856 C13H11+ 1 167.0855 0.72
170.0713 C10H8N3+ 2 170.0713 0.45
171.0552 C10H7N2O+ 2 171.0553 -0.4
171.0792 C10H9N3+ 2 171.0791 0.37
173.0709 C10H9N2O+ 2 173.0709 -0.02
177.0698 C14H9+ 1 177.0699 -0.39
180.0807 C13H10N+ 1 180.0808 -0.32
193.0886 C14H11N+ 1 193.0886 0.17
194.0966 C14H12N+ 1 194.0964 1.06
203.0728 C15H9N+ 1 203.073 -0.74
204.0809 C15H10N+ 1 204.0808 0.79
205.0763 C14H9N2+ 1 205.076 1.19
205.0886 C15H11N+ 1 205.0886 -0.16
206.0839 C14H10N2+ 1 206.0838 0.48
207.0914 C14H11N2+ 1 207.0917 -1.27
214.0649 C16H8N+ 1 214.0651 -1.06
216.0683 C15H8N2+ 1 216.0682 0.43
219.0918 C15H11N2+ 1 219.0917 0.44
220.0872 C14H10N3+ 2 220.0869 1.03
220.0998 C15H12N2+ 1 220.0995 1.23
221.0952 C14H11N3+ 2 221.0947 1.95
221.1072 C15H13N2+ 1 221.1073 -0.48
229.0757 C16H9N2+ 1 229.076 -1.26
230.0838 C16H10N2+ 1 230.0838 -0.23
231.0917 C16H11N2+ 1 231.0917 0.26
232.0872 C15H10N3+ 2 232.0869 1.09
232.0994 C16H12N2+ 1 232.0995 -0.24
233.0949 C15H11N3+ 2 233.0947 0.45
246.1026 C16H12N3+ 2 246.1026 0.11
247.1107 C16H13N3+ 2 247.1104 1.3
248.1182 C16H14N3+ 2 248.1182 0.09
257.095 C17H11N3+ 2 257.0947 0.86
258.1029 C17H12N3+ 2 258.1026 1.18
259.087 C17H11N2O+ 2 259.0866 1.51
274.0974 C17H12N3O+ 2 274.0975 -0.36
276.1135 C17H14N3O+ 2 276.1131 1.34
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
78.0339 69597.1 13
80.0495 6184.6 1
91.0543 149217.9 28
96.0444 30061.5 5
104.0494 48072.8 9
106.0288 33494.6 6
110.0602 5918 1
116.0495 44261.1 8
117.0573 59618 11
118.0651 176721.2 33
123.0553 5456.9 1
128.0495 189624.5 36
129.0445 6685.2 1
131.0604 33561.1 6
132.0682 96884.1 18
133.0764 7222.2 1
134.0602 20103.3 3
136.0757 19865.7 3
143.0604 90227.5 17
144.0684 34248.6 6
145.0761 1139429 217
146.0602 30830.8 5
153.0448 43577.9 8
155.0603 15967.7 3
156.0556 5378.7 1
161.071 8859.4 1
167.0856 5806.9 1
170.0713 201064.7 38
171.0552 5452.4 1
171.0792 9340.7 1
173.0709 16894.8 3
177.0698 15130.3 2
180.0807 29586.7 5
193.0886 6849.3 1
194.0966 23815.8 4
203.0728 18550.5 3
204.0809 125762.6 23
205.0763 16709.6 3
205.0886 10790.6 2
206.0839 34280.1 6
207.0914 23682.8 4
214.0649 6913.3 1
216.0683 10553.3 2
219.0918 41704 7
220.0872 9971.5 1
220.0998 21466.3 4
221.0952 5589.2 1
221.1072 71825.4 13
229.0757 10625.7 2
230.0838 38350.7 7
231.0917 189371.5 36
232.0872 9969.2 1
232.0994 51278.1 9
233.0949 56015 10
246.1026 93613.4 17
247.1107 66486.5 12
248.1182 5241911.5 999
257.095 8619.6 1
258.1029 6035.5 1
259.087 9509.9 1
274.0974 11565.2 2
276.1135 6323.8 1
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