ACCESSION: MSBNK-LCSB-LU060105
RECORD_TITLE: AVE3247; 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 601
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8287
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8282
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE3247
CH$NAME: 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H24ClN5O4S
CH$EXACT_MASS: 525.1238
CH$SMILES: OC(=O)C1=CC=C2N(CC3=NOC(=C3)C3=CC=C(Cl)S3)C(=NC2=C1)C(=O)NC1CCN(CC1)C1CC1
CH$IUPAC: InChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)20-12-16(29-35-20)13-31-19-4-1-14(25(33)34)11-18(19)28-23(31)24(32)27-15-7-9-30(10-8-15)17-2-3-17/h1,4-6,11-12,15,17H,2-3,7-10,13H2,(H,27,32)(H,33,34)
CH$LINK: PUBCHEM
CID:53316387
CH$LINK: INCHIKEY
PQDRCVHHJPMGKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34248535
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 15.907 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 526.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1523268.125
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: splash10-0avi-9700000000-48912c9c3da1a48cd007
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.23
53.0386 C4H5+ 1 53.0386 1.37
53.9975 C2NO+ 1 53.9974 1.21
54.0338 C3H4N+ 1 54.0338 -0.43
55.0543 C4H7+ 1 55.0542 0.58
56.0495 C3H6N+ 1 56.0495 0.51
65.0385 C5H5+ 1 65.0386 -0.96
67.0419 C4H5N+ 1 67.0417 3.43
67.0542 C5H7+ 1 67.0542 -0.02
68.0495 C4H6N+ 1 68.0495 -0.14
69.0699 C5H9+ 1 69.0699 0.23
70.0651 C4H8N+ 1 70.0651 -0.2
72.0808 C4H10N+ 1 72.0808 0.39
72.9839 C3H2Cl+ 1 72.984 -0.75
79.0542 C6H7+ 1 79.0542 -0.4
80.013 C4H2NO+ 2 80.0131 -0.87
80.0495 C5H6N+ 1 80.0495 0.27
81.0574 C5H7N+ 1 81.0573 1.37
81.0699 C6H9+ 1 81.0699 0.3
82.0652 C5H8N+ 1 82.0651 0.38
83.0729 C5H9N+ 1 83.073 -0.22
84.0444 C4H6NO+ 2 84.0444 0.02
84.0808 C5H10N+ 1 84.0808 0.37
90.0339 C6H4N+ 2 90.0338 0.54
91.0542 C7H7+ 1 91.0542 -0.65
92.0496 C6H6N+ 2 92.0495 1.15
93.0698 C7H9+ 1 93.0699 -1.25
94.0651 C6H8N+ 2 94.0651 0.19
95.0856 C7H11+ 1 95.0855 0.25
96.0444 C5H6NO+ 3 96.0444 -0.16
96.0808 C6H10N+ 2 96.0808 0.31
98.0965 C6H12N+ 2 98.0964 0.35
98.9997 C5H4Cl+ 3 98.9996 0.7
104.0496 C7H6N+ 2 104.0495 1.08
108.0028 C6H4S+ 2 108.0028 -0.33
108.0808 C7H10N+ 2 108.0808 -0.23
109.0886 C7H11N+ 2 109.0886 0.3
110.0965 C7H12N+ 2 110.0964 0.33
117.045 C7H5N2+ 3 117.0447 1.93
119.0606 C7H7N2+ 3 119.0604 1.64
122.0964 C8H12N+ 3 122.0964 0.18
124.1122 C8H14N+ 3 124.1121 0.74
125.071 C6H9N2O+ 5 125.0709 0.36
129.0447 C8H5N2+ 4 129.0447 -0.58
130.972 C5H4ClS+ 1 130.9717 2.85
131.0603 C8H7N2+ 4 131.0604 -0.29
134.006 C7H4NS+ 2 134.0059 0.43
135.0137 C7H5NS+ 2 135.0137 -0.11
139.0866 C7H11N2O+ 6 139.0866 -0.16
142.9717 C6H4ClS+ 2 142.9717 0.48
144.9509 C5H2ClOS+ 2 144.9509 0.05
145.0397 C8H5N2O+ 7 145.0396 0.36
163.0502 C8H7N2O2+ 7 163.0502 -0.32
167.118 C9H15N2O+ 9 167.1179 0.53
169.9828 C7H5ClNS+ 4 169.9826 1.15
175.0503 C9H7N2O2+ 8 175.0502 0.67
176.0581 C9H8N2O2+ 8 176.058 0.6
187.0507 C7H10ClN3O+ 8 187.0507 0.01
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0022 19066.5 73
53.0386 21735.9 83
53.9975 4172.7 15
54.0338 2914.8 11
55.0543 260822.7 999
56.0495 110807.7 424
65.0385 6279.9 24
67.0419 2768.9 10
67.0542 37192.8 142
68.0495 53117.8 203
69.0699 13163.3 50
70.0651 132759.1 508
72.0808 42993.6 164
72.9839 6928.6 26
79.0542 22550.1 86
80.013 6071.6 23
80.0495 35367.8 135
81.0574 10790.2 41
81.0699 29943.7 114
82.0652 124594.8 477
83.0729 9144.4 35
84.0444 9211.8 35
84.0808 74910.9 286
90.0339 4674.9 17
91.0542 2988.9 11
92.0496 7175.9 27
93.0698 2901.5 11
94.0651 23561.5 90
95.0856 22615.8 86
96.0444 10758.1 41
96.0808 115252.6 441
98.0965 5029.9 19
98.9997 4337.7 16
104.0496 3804.2 14
108.0028 25622.6 98
108.0808 4120 15
109.0886 8710.4 33
110.0965 6371.7 24
117.045 3226.6 12
119.0606 10583.1 40
122.0964 55108.4 211
124.1122 194674.6 745
125.071 97378.9 372
129.0447 7129.2 27
130.972 2138.4 8
131.0603 8933.6 34
134.006 19778 75
135.0137 59736.8 228
139.0866 16439.6 62
142.9717 77523.1 296
144.9509 81822.2 313
145.0397 8258.5 31
163.0502 8892 34
167.118 188743.5 722
169.9828 28525.9 109
175.0503 75667.5 289
176.0581 9421.9 36
187.0507 3857.6 14
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