ACCESSION: MSBNK-LCSB-LU060103
RECORD_TITLE: AVE3247; LC-ESI-QFT; MS2; CE: 45; 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 8344
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8340
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2390922.5625
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: splash10-014i-1900000000-c3db985c6b14b111a4e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.21
55.0542 C4H7+ 1 55.0542 -0.18
56.0495 C3H6N+ 1 56.0495 -0.04
67.0542 C5H7+ 1 67.0542 -0.59
68.0494 C4H6N+ 1 68.0495 -1.04
69.0698 C5H9+ 1 69.0699 -1.21
70.0651 C4H8N+ 1 70.0651 -0.75
72.0807 C4H10N+ 1 72.0808 -0.57
79.0541 C6H7+ 1 79.0542 -1.08
80.0132 C4H2NO+ 2 80.0131 0.94
80.0494 C5H6N+ 1 80.0495 -1.07
81.0699 C6H9+ 1 81.0699 -0.26
82.0651 C5H8N+ 1 82.0651 -0.45
83.0728 C5H9N+ 1 83.073 -1.23
84.0443 C4H6NO+ 2 84.0444 -0.8
84.0808 C5H10N+ 1 84.0808 -0.27
94.0651 C6H8N+ 2 94.0651 0.19
95.0856 C7H11+ 1 95.0855 0.58
96.0807 C6H10N+ 2 96.0808 -0.33
109.0885 C7H11N+ 2 109.0886 -0.61
114.055 C5H8NO2+ 4 114.055 0.41
119.0602 C7H7N2+ 2 119.0604 -1.24
122.0964 C8H12N+ 3 122.0964 -0.19
124.1121 C8H14N+ 3 124.1121 0
125.0709 C6H9N2O+ 5 125.0709 0
135.0136 C7H5NS+ 2 135.0137 -0.79
139.0864 C7H11N2O+ 6 139.0866 -1.15
142.9716 C6H4ClS+ 2 142.9717 -0.26
144.9509 C5H2ClOS+ 2 144.9509 -0.16
145.0397 C8H5N2O+ 7 145.0396 0.15
163.0085 C8H5NOS+ 4 163.0086 -0.59
163.0503 C8H7N2O2+ 7 163.0502 0.42
167.1179 C9H15N2O+ 9 167.1179 -0.11
169.9827 C7H5ClNS+ 4 169.9826 0.97
170.966 C7H4ClOS+ 2 170.9666 -3.26
175.0502 C9H7N2O2+ 8 175.0502 -0.03
176.058 C9H8N2O2+ 8 176.058 -0.27
197.9775 C8H5ClNOS+ 5 197.9775 0.13
214.0605 C3H12N5O4S+ 8 214.0605 0.4
215.0689 C11H9N3O2+ 7 215.0689 -0.33
333.0088 C21H4ClN3+ 15 333.0088 -0.03
360.0205 C16H11ClN3O3S+ 15 360.0204 0.26
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0386 3300.9 2
55.0542 68155.9 44
56.0495 14644.7 9
67.0542 11735.3 7
68.0494 16881 11
69.0698 8189 5
70.0651 78730.2 51
72.0807 38099.9 25
79.0541 8787.2 5
80.0132 3663.3 2
80.0494 6924.2 4
81.0699 19744.4 13
82.0651 53124.2 35
83.0728 3224.9 2
84.0443 2405.8 1
84.0808 43570 28
94.0651 3020.6 1
95.0856 15310.5 10
96.0807 96720.2 63
109.0885 7272.2 4
114.055 2736.6 1
119.0602 3853 2
122.0964 62451.8 41
124.1121 541380.7 357
125.0709 52827.2 34
135.0136 4640.6 3
139.0864 10906.4 7
142.9716 22696.5 14
144.9509 52144.1 34
145.0397 8911.7 5
163.0085 3264.7 2
163.0503 19706.1 13
167.1179 1513793 999
169.9827 34535.7 22
170.966 2684.2 1
175.0502 54094.6 35
176.058 36694.4 24
197.9775 52371.2 34
214.0605 5742 3
215.0689 12631 8
333.0088 16393.8 10
360.0205 189200.1 124
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