ACCESSION: MSBNK-LCSB-LU123305
RECORD_TITLE: FR130739; 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 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 8687
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8683
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 17093715.25
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: splash10-0a5c-0920000000-6331d31a3c35b7441c09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.27
53.0386 C4H5+ 1 53.0386 0.04
63.0229 C5H3+ 1 63.0229 0.17
67.0416 C4H5N+ 1 67.0417 -0.68
75.0228 C6H3+ 1 75.0229 -2.25
77.0384 C6H5+ 1 77.0386 -2.01
78.0339 C5H4N+ 1 78.0338 0.37
79.0542 C6H7+ 1 79.0542 -0.28
80.0494 C5H6N+ 1 80.0495 -0.55
89.0386 C7H5+ 1 89.0386 0.56
93.0446 C5H5N2+ 1 93.0447 -1.61
95.0491 C4H5N3+ 1 95.0478 13.92
96.0444 C3H4N4+ 1 96.043 14.07
103.0541 C8H7+ 1 103.0542 -0.84
104.0494 C7H6N+ 1 104.0495 -1.06
105.0447 C6H5N2+ 1 105.0447 -0.12
111.0553 C3H5N5+ 1 111.0539 12.09
113.0383 C9H5+ 1 113.0386 -2.09
115.0541 C9H7+ 1 115.0542 -1.25
116.0495 C8H6N+ 1 116.0495 0.13
117.0573 C8H7N+ 1 117.0573 -0.22
120.0444 C5H4N4+ 1 120.043 11.33
120.0556 C6H6N3+ 1 120.0556 0.05
122.0601 C5H6N4+ 1 122.0587 11.27
127.0542 C10H7+ 1 127.0542 -0.56
128.0494 C9H6N+ 1 128.0495 -0.74
128.0621 C10H8+ 1 128.0621 0.43
129.0447 C8H5N2+ 1 129.0447 -0.57
129.0697 C10H9+ 1 129.0699 -1.56
130.0401 C7H4N3+ 1 130.04 0.88
131.0603 C8H7N2+ 1 131.0604 -0.4
132.0557 C7H6N3+ 1 132.0556 0.8
133.0634 C7H7N3+ 1 133.0634 -0.33
134.0712 C7H8N3+ 1 134.0713 -0.31
139.0542 C11H7+ 1 139.0542 -0.27
140.0494 C10H6N+ 1 140.0495 -0.34
140.0618 C11H8+ 1 140.0621 -1.77
141.0572 C10H7N+ 1 141.0573 -0.96
141.0695 C11H9+ 1 141.0699 -2.6
142.0526 C9H6N2+ 1 142.0525 0.7
145.0649 C8H7N3+ 1 145.0634 9.7
146.06 C7H6N4+ 1 146.0587 8.63
146.0713 C8H8N3+ 1 146.0713 -0.16
147.0552 C6H5N5+ 1 147.0539 8.61
147.0789 C8H9N3+ 1 147.0791 -1.28
150.0459 C12H6+ 1 150.0464 -3.5
151.0541 C12H7+ 1 151.0542 -0.63
152.062 C12H8+ 1 152.0621 -0.1
153.0698 C12H9+ 1 153.0699 -0.38
154.065 C11H8N+ 1 154.0651 -0.94
154.0766 C12H10+ 1 154.0777 -7.09
155.0489 C9H5N3+ 1 155.0478 6.9
155.0603 C10H7N2+ 1 155.0604 -0.2
155.0723 C11H9N+ 1 155.073 -4.45
155.0855 C12H11+ 1 155.0855 -0.34
158.071 C9H8N3+ 1 158.0713 -1.66
161.0708 C7H7N5+ 1 161.0696 7.55
163.0541 C13H7+ 1 163.0542 -0.55
164.0495 C12H6N+ 1 164.0495 -0.14
164.0616 C13H8+ 1 164.0621 -2.95
165.0572 C12H7N+ 1 165.0573 -0.86
165.0699 C13H9+ 1 165.0699 -0.05
166.0651 C12H8N+ 1 166.0651 0.08
166.0774 C13H10+ 1 166.0777 -1.87
167.0729 C12H9N+ 1 167.073 -0.09
168.0569 C10H6N3+ 1 168.0556 7.41
168.0681 C11H8N2+ 1 168.0682 -0.78
169.0647 C10H7N3+ 1 169.0634 7.65
170.0602 C9H6N4+ 1 170.0587 8.72
176.1182 C10H14N3+ 1 176.1182 0
177.0573 C13H7N+ 1 177.0573 -0.03
177.0695 C14H9+ 1 177.0699 -2.2
178.0651 C13H8N+ 1 178.0651 -0.27
178.0775 C14H10+ 1 178.0777 -1.15
179.0604 C12H7N2+ 1 179.0604 0.01
179.0728 C13H9N+ 1 179.073 -1.02
180.0807 C13H10N+ 1 180.0808 -0.58
181.0758 C12H9N2+ 1 181.076 -1.39
181.0884 C13H11N+ 1 181.0886 -1.23
182.06 C10H6N4+ 1 182.0587 7.22
183.0677 C10H7N4+ 1 183.0665 6.53
183.0803 C11H9N3+ 1 183.0791 6.6
188.0491 C14H6N+ 1 188.0495 -2.21
189.0576 C14H7N+ 1 189.0573 1.38
190.0651 C14H8N+ 1 190.0651 -0.13
191.0608 C13H7N2+ 1 191.0604 2.38
191.0729 C14H9N+ 1 191.073 -0.51
192.0681 C13H8N2+ 1 192.0682 -0.71
192.0802 C14H10N+ 1 192.0808 -2.87
193.0522 C11H5N4+ 1 193.0509 7.01
194.06 C11H6N4+ 1 194.0587 6.69
196.052 C9H4N6+ 1 196.0492 14.16
196.0757 C11H8N4+ 1 196.0743 6.74
204.0552 C13H6N3+ 1 204.0556 -1.95
205.076 C14H9N2+ 1 205.076 -0.15
206.0838 C14H10N2+ 1 206.0838 -0.41
207.0686 C12H7N4+ 1 207.0665 10.11
207.0916 C14H11N2+ 1 207.0917 -0.53
208.0756 C12H8N4+ 1 208.0743 6.05
209.0832 C12H9N4+ 1 209.0822 4.74
210.0918 C12H10N4+ 1 210.09 8.37
211.0626 C9H5N7+ 1 211.0601 11.73
221.0469 C10H3N7+ 1 221.0444 11.18
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
51.023 3713.3 1
53.0386 75855.1 28
63.0229 5978.2 2
67.0416 10311 3
75.0228 4747.6 1
77.0384 37048.3 14
78.0339 9082.9 3
79.0542 108502.8 41
80.0494 242727.7 91
89.0386 6594.4 2
93.0446 11539.5 4
95.0491 204482.9 77
96.0444 26354.5 9
103.0541 9409 3
104.0494 25605.3 9
105.0447 85369.1 32
111.0553 5926.7 2
113.0383 4571.5 1
115.0541 34283.7 12
116.0495 14347.3 5
117.0573 32069.3 12
120.0444 7396.9 2
120.0556 50065.3 18
122.0601 13212 5
127.0542 11539.2 4
128.0494 19420.9 7
128.0621 12258.3 4
129.0447 93111 35
129.0697 9620.8 3
130.0401 20691.4 7
131.0603 8154.4 3
132.0557 17646.3 6
133.0634 1071110.8 405
134.0712 42735.6 16
139.0542 57731.1 21
140.0494 198505.1 75
140.0618 16725.5 6
141.0572 17738.9 6
141.0695 7973.6 3
142.0526 9766.2 3
145.0649 29473.7 11
146.06 12458.9 4
146.0713 55104.2 20
147.0552 9082.1 3
147.0789 36545 13
150.0459 6306.4 2
151.0541 40056.7 15
152.062 1119755.1 423
153.0698 743549.8 281
154.065 75488.9 28
154.0766 4437.3 1
155.0489 12688.4 4
155.0603 56473.9 21
155.0723 7272.6 2
155.0855 27134.2 10
158.071 4845.9 1
161.0708 7469.1 2
163.0541 270262.6 102
164.0495 66634.1 25
164.0616 30966.3 11
165.0572 48641.4 18
165.0699 857333.9 324
166.0651 107389.7 40
166.0774 57496.3 21
167.0729 266982.9 101
168.0569 67520.6 25
168.0681 65798.3 24
169.0647 504668.3 191
170.0602 26774.7 10
176.1182 1004907 380
177.0573 145007.3 54
177.0695 14877.3 5
178.0651 381422.7 144
178.0775 305067.3 115
179.0604 188784.7 71
179.0728 746550.7 282
180.0807 2518566.2 953
181.0758 60610.9 22
181.0884 10857.1 4
182.06 88090.1 33
183.0677 49369.9 18
183.0803 13349.2 5
188.0491 4522.5 1
189.0576 22445.6 8
190.0651 1622920.5 614
191.0608 44471.2 16
191.0729 613194.9 232
192.0681 1067872.6 404
192.0802 484752.2 183
193.0522 21686.2 8
194.06 299620.4 113
196.052 11837.4 4
196.0757 233649.7 88
204.0552 6066.7 2
205.076 2639357.8 999
206.0838 1082241.8 409
207.0686 35219.6 13
207.0916 616867.8 233
208.0756 124052.8 46
209.0832 27759.1 10
210.0918 5490.7 2
211.0626 94903.8 35
221.0469 10701.6 4
//
