ACCESSION: MSBNK-LCSB-LU060106
RECORD_TITLE: AVE3247; 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 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 8282
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8277
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 1003533.1875
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-9400000000-2cddcf412e7b850fc326
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 1.1
53.0386 C4H5+ 1 53.0386 0.65
53.9975 C2NO+ 1 53.9974 1.21
54.0339 C3H4N+ 1 54.0338 1.05
55.0543 C4H7+ 1 55.0542 0.44
56.0495 C3H6N+ 1 56.0495 0.44
65.0386 C5H5+ 1 65.0386 0.33
67.0417 C4H5N+ 1 67.0417 1.39
67.0543 C5H7+ 1 67.0542 0.55
68.0495 C4H6N+ 1 68.0495 0.08
69.07 C5H9+ 1 69.0699 2.21
70.0651 C4H8N+ 1 70.0651 -0.31
72.0808 C4H10N+ 1 72.0808 -0.14
72.9839 C3H2Cl+ 1 72.984 -0.13
79.0542 C6H7+ 1 79.0542 -0.59
80.0131 C4H2NO+ 2 80.0131 -0.3
80.0495 C5H6N+ 1 80.0495 0.74
81.0574 C5H7N+ 1 81.0573 1.84
81.07 C6H9+ 1 81.0699 1.43
82.0651 C5H8N+ 1 82.0651 0.29
83.073 C5H9N+ 1 83.073 0.24
84.0808 C5H10N+ 1 84.0808 0.64
90.0339 C6H4N+ 2 90.0338 0.54
91.0544 C7H7+ 1 91.0542 1.69
92.0495 C6H6N+ 2 92.0495 0.48
94.0652 C6H8N+ 2 94.0651 0.35
95.0855 C7H11+ 1 95.0855 0.09
96.0446 C5H6NO+ 2 96.0444 1.91
96.0808 C6H10N+ 2 96.0808 -0.09
98.9997 C5H4Cl+ 3 98.9996 1.16
104.0494 C7H6N+ 2 104.0495 -0.97
108.0028 C6H4S+ 2 108.0028 0.09
108.0808 C7H10N+ 2 108.0808 0.48
109.0887 C7H11N+ 2 109.0886 1.35
110.0966 C7H12N+ 2 110.0964 1.17
117.0446 C7H5N2+ 2 117.0447 -0.68
119.0605 C7H7N2+ 3 119.0604 0.68
122.0964 C8H12N+ 3 122.0964 -0.01
124.1121 C8H14N+ 3 124.1121 0.06
125.0709 C6H9N2O+ 4 125.0709 -0.67
129.0448 C8H5N2+ 4 129.0447 0.96
131.0604 C8H7N2+ 4 131.0604 0.41
134.0059 C7H4NS+ 2 134.0059 0.2
135.0138 C7H5NS+ 2 135.0137 0.56
142.9716 C6H4ClS+ 2 142.9717 -0.26
144.951 C5H2ClOS+ 2 144.9509 0.47
145.0397 C8H5N2O+ 7 145.0396 0.26
167.1179 C9H15N2O+ 9 167.1179 0.16
169.9827 C7H5ClNS+ 4 169.9826 0.8
175.0503 C9H7N2O2+ 8 175.0502 0.76
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
53.0022 13128.7 100
53.0386 11765.4 89
53.9975 3252.5 24
54.0339 2296.7 17
55.0543 130965.9 999
56.0495 58850 448
65.0386 6995.7 53
67.0417 2485.5 18
67.0543 18538.6 141
68.0495 22884.9 174
69.07 5016.7 38
70.0651 49891.5 380
72.0808 13050.1 99
72.9839 9517.5 72
79.0542 10078 76
80.0131 2718.8 20
80.0495 22717 173
81.0574 7576 57
81.07 9232.6 70
82.0651 48280.7 368
83.073 3781.3 28
84.0808 23084.2 176
90.0339 3970.7 30
91.0544 2458 18
92.0495 3256.7 24
94.0652 10867.3 82
95.0855 6683.1 50
96.0446 3806.2 29
96.0808 27341.4 208
98.9997 3908.2 29
104.0494 3099.5 23
108.0028 25175.5 192
108.0808 2761.3 21
109.0887 2235.9 17
110.0966 4036.1 30
117.0446 2180.9 16
119.0605 6311.2 48
122.0964 11193 85
124.1121 27207.6 207
125.0709 18584.1 141
129.0448 6838.8 52
131.0604 4586.2 34
134.0059 4844.8 36
135.0138 24646 187
142.9716 21261.8 162
144.951 32293.3 246
145.0397 2895.8 22
167.1179 18240.1 139
169.9827 3529.9 26
175.0503 22740.4 173
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