ACCESSION: MSBNK-LCSB-LU123306
RECORD_TITLE: FR130739; 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 1233
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 8688
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8686
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: FR130739
CH$NAME: FK-739 free acid
CH$NAME: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H23N7
CH$EXACT_MASS: 409.2015
CH$SMILES: CCCCC1=NC2=C(N=CC=C2)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1
CH$IUPAC: InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)
CH$LINK: CAS
136042-19-8
CH$LINK: PUBCHEM
CID:9801627
CH$LINK: INCHIKEY
YILJWHUIUCRKEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7977389
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 16.703 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 410.2088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21251005
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: splash10-0pyl-0910000000-dd0e8b19e49a2823cd91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.9
53.0386 C4H5+ 1 53.0386 -0.32
63.0229 C5H3+ 1 63.0229 -0.62
67.0416 C4H5N+ 1 67.0417 -1.14
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -1.12
78.0336 C5H4N+ 1 78.0338 -3.05
79.0542 C6H7+ 1 79.0542 -0.67
80.0494 C5H6N+ 1 80.0495 -1.03
89.0385 C7H5+ 1 89.0386 -0.47
93.0446 C5H5N2+ 1 93.0447 -0.87
95.0491 C4H5N3+ 1 95.0478 13.84
96.0443 C3H4N4+ 1 96.043 13.36
103.0541 C8H7+ 1 103.0542 -1.43
104.0494 C7H6N+ 1 104.0495 -1.06
105.0447 C6H5N2+ 1 105.0447 -0.26
111.0553 C3H5N5+ 1 111.0539 12.57
113.0383 C9H5+ 1 113.0386 -2.22
115.0542 C9H7+ 1 115.0542 -0.32
116.0493 C8H6N+ 1 116.0495 -1.11
117.0572 C8H7N+ 1 117.0573 -1.27
120.0442 C5H4N4+ 1 120.043 9.29
120.0556 C6H6N3+ 1 120.0556 0.12
122.06 C5H6N4+ 1 122.0587 11.08
127.0542 C10H7+ 1 127.0542 -0.5
128.0494 C9H6N+ 1 128.0495 -0.63
128.062 C10H8+ 1 128.0621 -0.77
129.0446 C8H5N2+ 1 129.0447 -0.81
129.0698 C10H9+ 1 129.0699 -0.97
130.0399 C7H4N3+ 1 130.04 -0.41
131.0603 C8H7N2+ 1 131.0604 -0.87
132.0557 C7H6N3+ 1 132.0556 0.34
133.0634 C7H7N3+ 1 133.0634 -0.44
134.0711 C7H8N3+ 1 134.0713 -1.22
139.0542 C11H7+ 1 139.0542 -0.49
140.0494 C10H6N+ 1 140.0495 -0.55
140.0621 C11H8+ 1 140.0621 0.08
141.0572 C10H7N+ 1 141.0573 -0.53
141.0697 C11H9+ 1 141.0699 -0.98
142.0524 C9H6N2+ 1 142.0525 -1.13
145.0647 C8H7N3+ 1 145.0634 8.86
146.0605 C7H6N4+ 1 146.0587 12.5
146.0712 C8H8N3+ 1 146.0713 -0.68
147.0787 C8H9N3+ 1 147.0791 -2.53
150.0464 C12H6+ 1 150.0464 -0.25
151.0541 C12H7+ 1 151.0542 -0.83
152.062 C12H8+ 1 152.0621 -0.31
153.0698 C12H9+ 1 153.0699 -0.58
154.065 C11H8N+ 1 154.0651 -0.94
154.0769 C12H10+ 1 154.0777 -5.51
155.0489 C9H5N3+ 1 155.0478 7.1
155.0603 C10H7N2+ 1 155.0604 -0.3
155.0853 C12H11+ 1 155.0855 -1.22
158.0711 C9H8N3+ 1 158.0713 -0.89
161.0708 C7H7N5+ 1 161.0696 7.27
163.0542 C13H7+ 1 163.0542 -0.37
164.0495 C12H6N+ 1 164.0495 -0.05
164.0615 C13H8+ 1 164.0621 -3.14
165.0583 C12H7N+ 1 165.0573 6.07
165.0698 C13H9+ 1 165.0699 -0.33
166.0651 C12H8N+ 1 166.0651 -0.11
166.0769 C13H10+ 1 166.0777 -4.99
167.0729 C12H9N+ 1 167.073 -0.27
168.0569 C10H6N3+ 1 168.0556 7.41
168.0681 C11H8N2+ 1 168.0682 -0.87
169.0647 C10H7N3+ 1 169.0634 7.47
170.0599 C9H6N4+ 1 170.0587 7.28
176.1182 C10H14N3+ 1 176.1182 -0.09
177.0572 C13H7N+ 1 177.0573 -0.38
177.0697 C14H9+ 1 177.0699 -1.17
178.0651 C13H8N+ 1 178.0651 -0.27
178.0775 C14H10+ 1 178.0777 -0.89
179.0604 C12H7N2+ 1 179.0604 0.01
179.0728 C13H9N+ 1 179.073 -0.94
180.0806 C13H10N+ 1 180.0808 -0.83
181.0759 C12H9N2+ 1 181.076 -0.96
182.06 C10H6N4+ 1 182.0587 6.88
183.0677 C10H7N4+ 1 183.0665 6.7
183.0804 C11H9N3+ 1 183.0791 7.35
188.0494 C14H6N+ 1 188.0495 -0.26
189.0571 C14H7N+ 1 189.0573 -0.96
190.0651 C14H8N+ 1 190.0651 -0.38
191.0604 C13H7N2+ 1 191.0604 0.38
191.0728 C14H9N+ 1 191.073 -0.83
192.068 C13H8N2+ 1 192.0682 -0.79
192.0802 C14H10N+ 1 192.0808 -3.03
193.0522 C11H5N4+ 1 193.0509 6.85
194.0599 C11H6N4+ 1 194.0587 6.29
195.068 C11H7N4+ 1 195.0665 7.69
196.052 C9H4N6+ 1 196.0492 14.47
196.0757 C11H8N4+ 1 196.0743 6.66
204.0556 C13H6N3+ 1 204.0556 -0.23
204.0683 C14H8N2+ 1 204.0682 0.65
205.0759 C14H9N2+ 1 205.076 -0.37
206.0837 C14H10N2+ 1 206.0838 -0.78
207.0677 C12H7N4+ 1 207.0665 5.61
207.0915 C14H11N2+ 1 207.0917 -0.61
208.0756 C12H8N4+ 1 208.0743 5.83
209.0831 C12H9N4+ 1 209.0822 4.59
211.0627 C9H5N7+ 1 211.0601 12.38
221.0469 C10H3N7+ 1 221.0444 10.97
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
51.0229 8912.4 3
53.0386 118761.1 40
63.0229 10959.2 3
67.0416 7763.2 2
75.0229 9009.2 3
77.0385 61156.3 20
78.0336 22154 7
79.0542 68549.8 23
80.0494 228440.8 77
89.0385 12483.2 4
93.0446 34418.6 11
95.0491 287076.9 97
96.0443 52894.9 17
103.0541 22043.9 7
104.0494 21360.9 7
105.0447 145455 49
111.0553 23282.3 7
113.0383 22486.2 7
115.0542 109350 37
116.0493 24594.6 8
117.0572 36177.3 12
120.0442 12628.3 4
120.0556 49836.5 16
122.06 6994.5 2
127.0542 43680.4 14
128.0494 69157.6 23
128.062 28347 9
129.0446 87064.4 29
129.0698 18412.5 6
130.0399 40880.3 13
131.0603 8224.7 2
132.0557 61227.6 20
133.0634 1511378.5 513
134.0711 40326.7 13
139.0542 146647.3 49
140.0494 349542.3 118
140.0621 42648 14
141.0572 43393.3 14
141.0697 10425.6 3
142.0524 12168.1 4
145.0647 80694.7 27
146.0605 24787 8
146.0712 117055.1 39
147.0787 22925.7 7
150.0464 53219.9 18
151.0541 76992 26
152.062 2173606.8 738
153.0698 551318.5 187
154.065 104202.7 35
154.0769 8472.1 2
155.0489 16721.4 5
155.0603 125614.3 42
155.0853 14726.2 5
158.0711 5234.7 1
161.0708 4283.1 1
163.0542 553409.6 187
164.0495 239168.5 81
164.0615 84932 28
165.0583 137032.4 46
165.0698 1397697 474
166.0651 204042 69
166.0769 27908.9 9
167.0729 235338.4 79
168.0569 146270.9 49
168.0681 66029.3 22
169.0647 893503.2 303
170.0599 48864.3 16
176.1182 294986 100
177.0572 351334 119
177.0697 45199.3 15
178.0651 605735.4 205
178.0775 198535.9 67
179.0604 277904.7 94
179.0728 902568.6 306
180.0806 1193511.5 405
181.0759 61848.1 21
182.06 61508.5 20
183.0677 75553.4 25
183.0804 14976.1 5
188.0494 26555.6 9
189.0571 52606.7 17
190.0651 1845879.2 627
191.0604 122997.2 41
191.0728 331732.8 112
192.068 771190.5 261
192.0802 153434.6 52
193.0522 66617.2 22
194.0599 125443.8 42
195.068 4622.1 1
196.052 41591.2 14
196.0757 187929.7 63
204.0556 15113.5 5
204.0683 10158.8 3
205.0759 2940930.8 999
206.0837 329930.9 112
207.0677 46706.2 15
207.0915 65809.8 22
208.0756 33433.8 11
209.0831 9293.9 3
211.0627 94732 32
221.0469 29494.4 10
//
