ACCESSION: MSBNK-LCSB-LU123304
RECORD_TITLE: FR130739; LC-ESI-QFT; MS2; CE: 60; 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 8694
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8692
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17619843.84375
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: splash10-0a4i-0950000000-1bec66bf9a8134870515
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.02
53.0386 C4H5+ 1 53.0386 0.12
63.0229 C5H3+ 1 63.0229 0.35
67.0417 C4H5N+ 1 67.0417 0.46
77.0383 C6H5+ 1 77.0386 -3.2
79.0542 C6H7+ 1 79.0542 -0.67
80.0494 C5H6N+ 1 80.0495 -0.74
95.0491 C4H5N3+ 1 95.0478 14
96.0444 C3H4N4+ 1 96.043 13.67
104.0493 C7H6N+ 1 104.0495 -1.21
105.0447 C6H5N2+ 1 105.0447 -0.55
115.0542 C9H7+ 1 115.0542 -0.59
116.0493 C8H6N+ 1 116.0495 -1.25
117.0573 C8H7N+ 1 117.0573 -0.42
120.0556 C6H6N3+ 1 120.0556 0.18
122.0599 C5H6N4+ 1 122.0587 10.02
128.0496 C9H6N+ 1 128.0495 0.8
129.0447 C8H5N2+ 1 129.0447 -0.34
132.0552 C7H6N3+ 1 132.0556 -2.9
133.0634 C7H7N3+ 1 133.0634 -0.33
134.0712 C7H8N3+ 1 134.0713 -0.53
139.0541 C11H7+ 1 139.0542 -1.26
140.0494 C10H6N+ 1 140.0495 -0.23
141.0696 C11H9+ 1 141.0699 -1.63
142.0523 C9H6N2+ 1 142.0525 -1.56
145.0649 C8H7N3+ 1 145.0634 10.13
146.0711 C8H8N3+ 1 146.0713 -1.1
147.0552 C6H5N5+ 1 147.0539 8.61
147.0787 C8H9N3+ 1 147.0791 -3.04
151.0541 C12H7+ 1 151.0542 -1.04
152.062 C12H8+ 1 152.0621 -0.21
153.0698 C12H9+ 1 153.0699 -0.28
154.0651 C11H8N+ 1 154.0651 0.05
155.06 C10H7N2+ 1 155.0604 -2.17
155.073 C11H9N+ 1 155.073 0.57
155.0858 C12H11+ 1 155.0855 1.73
161.0713 C7H7N5+ 1 161.0696 10.3
163.0542 C13H7+ 1 163.0542 0.01
164.0495 C12H6N+ 1 164.0495 0.23
165.0698 C13H9+ 1 165.0699 -0.23
166.0652 C12H8N+ 1 166.0651 0.45
166.0775 C13H10+ 1 166.0777 -1.13
167.0729 C12H9N+ 1 167.073 -0.09
168.0569 C10H6N3+ 1 168.0556 7.68
168.0682 C11H8N2+ 1 168.0682 -0.23
169.0647 C10H7N3+ 1 169.0634 7.65
170.0602 C9H6N4+ 1 170.0587 8.99
176.1182 C10H14N3+ 1 176.1182 0
177.0572 C13H7N+ 1 177.0573 -0.72
177.0699 C14H9+ 1 177.0699 0.3
178.0652 C13H8N+ 1 178.0651 0.33
178.0777 C14H10+ 1 178.0777 -0.2
179.0604 C12H7N2+ 1 179.0604 -0.07
179.073 C13H9N+ 1 179.073 0.17
180.0807 C13H10N+ 1 180.0808 -0.58
181.0758 C12H9N2+ 1 181.076 -1.13
181.0888 C13H11N+ 1 181.0886 0.96
182.06 C10H6N4+ 1 182.0587 7.22
183.0678 C10H7N4+ 1 183.0665 7.03
190.0651 C14H8N+ 1 190.0651 -0.05
191.0729 C14H9N+ 1 191.073 -0.11
192.0684 C13H8N2+ 1 192.0682 0.8
192.0805 C14H10N+ 1 192.0808 -1.44
194.06 C11H6N4+ 1 194.0587 6.61
195.0676 C11H7N4+ 1 195.0665 5.73
196.0757 C11H8N4+ 1 196.0743 6.82
204.0688 C14H8N2+ 1 204.0682 2.82
205.0761 C14H9N2+ 1 205.076 0.45
206.0839 C14H10N2+ 1 206.0838 0.03
207.0915 C14H11N2+ 1 207.0917 -0.61
208.0755 C12H8N4+ 1 208.0743 5.54
209.0831 C12H9N4+ 1 209.0822 4.37
210.091 C12H10N4+ 1 210.09 4.81
211.0626 C9H5N7+ 1 211.0601 11.8
222.0915 C13H10N4+ 1 222.09 6.93
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
51.023 4679.2 1
53.0386 32423.4 7
63.0229 4794.4 1
67.0417 8353.9 2
77.0383 19438 4
79.0542 146918.8 35
80.0494 195662.2 47
95.0491 92603.9 22
96.0444 10130.7 2
104.0493 22803.4 5
105.0447 47464 11
115.0542 8821.9 2
116.0493 7722 1
117.0573 13484.8 3
120.0556 31510.2 7
122.0599 16757.3 4
128.0496 5233.4 1
129.0447 76510.1 18
132.0552 4463.7 1
133.0634 386003.8 93
134.0712 23301.7 5
139.0541 17670.1 4
140.0494 95812.2 23
141.0696 7020.1 1
142.0523 5460.3 1
145.0649 9573 2
146.0711 29594.4 7
147.0552 11454.3 2
147.0787 19281.1 4
151.0541 19121.3 4
152.062 323803.3 78
153.0698 519434.9 125
154.0651 36901.2 8
155.06 18422.6 4
155.073 5171.7 1
155.0858 17531.3 4
161.0713 9139.3 2
163.0542 74648.2 18
164.0495 15229.9 3
165.0698 306801.2 74
166.0652 71970.6 17
166.0775 73739.8 17
167.0729 229728.9 55
168.0569 13421.2 3
168.0682 41627.8 10
169.0647 169678.6 40
170.0602 9608.9 2
176.1182 2075636.6 500
177.0572 46625.4 11
177.0699 6274.7 1
178.0652 282106.2 68
178.0777 342279.6 82
179.0604 73448.9 17
179.073 352728.2 85
180.0807 3733324.8 901
181.0758 48766.3 11
181.0888 17265.4 4
182.06 68707 16
183.0678 21900.9 5
190.0651 1109150.1 267
191.0729 659025.8 159
192.0684 1012411 244
192.0805 917964.9 221
194.06 333823.4 80
195.0676 6193.9 1
196.0757 529876.8 127
204.0688 4455.3 1
205.0761 1688353.1 407
206.0839 2455033.5 592
207.0915 4139142.2 999
208.0755 265198.3 64
209.0831 27753.3 6
210.091 7703.3 1
211.0626 62800.1 15
222.0915 4334.7 1
//
