ACCESSION: MSBNK-LCSB-LU060102
RECORD_TITLE: AVE3247; LC-ESI-QFT; MS2; CE: 30; 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 8342
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 947274.75
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-0902000000-06a9caa2322b6a177027
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.18
56.0494 C3H6N+ 1 56.0495 -1.2
67.0542 C5H7+ 1 67.0542 -0.82
68.0494 C4H6N+ 1 68.0495 -0.7
69.0698 C5H9+ 1 69.0699 -1.65
70.0651 C4H8N+ 1 70.0651 -0.86
72.0807 C4H10N+ 1 72.0808 -0.46
81.07 C6H9+ 1 81.0699 1.43
82.0651 C5H8N+ 1 82.0651 0.2
84.0807 C5H10N+ 1 84.0808 -0.54
95.0855 C7H11+ 1 95.0855 -0.71
96.0808 C6H10N+ 2 96.0808 -0.01
109.0886 C7H11N+ 2 109.0886 -0.19
122.0965 C8H12N+ 3 122.0964 0.68
124.1121 C8H14N+ 3 124.1121 0.31
125.0708 C6H9N2O+ 4 125.0709 -0.98
167.1179 C9H15N2O+ 9 167.1179 0.16
197.9775 C8H5ClNOS+ 5 197.9775 0.29
360.0206 C16H11ClN3O3S+ 15 360.0204 0.51
455.0581 C21H16ClN4O4S+ 3 455.0575 1.32
526.1315 C25H25ClN5O4S+ 1 526.131 0.88
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0542 11393.3 5
56.0494 2975.6 1
67.0542 3792.2 1
68.0494 6282.9 3
69.0698 2814.4 1
70.0651 18977.2 9
72.0807 34274.9 17
81.07 5934.7 2
82.0651 9412.4 4
84.0807 11407.4 5
95.0855 6710.2 3
96.0808 23717.9 11
109.0886 2400.8 1
122.0965 21585.4 10
124.1121 589751.5 294
125.0708 3659 1
167.1179 2000348.8 999
197.9775 6777.6 3
360.0206 594044.9 296
455.0581 31895.4 15
526.1315 98326.7 49
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