ACCESSION: MSBNK-LCSB-LU060154
RECORD_TITLE: AVE3247; 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 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 4097
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4095
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 NEGATIVE
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 15.873 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 201.1133
MS$FOCUSED_ION: PRECURSOR_M/Z 524.1165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 692371.8198242
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-9600000000-e46ee444438cfa6bdc94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.95
64.0193 C4H2N- 1 64.0193 0.16
65.9985 C3NO- 2 65.9985 -0.06
79.9726 C4S- 1 79.9726 -0.53
80.9804 C4HS- 1 80.9804 -0.25
81.9756 C3NS- 1 81.9757 -1.43
115.0301 C7H3N2- 2 115.0302 -0.5
116.9571 C4H2ClS- 1 116.9571 0.03
117.0458 C7H5N2- 2 117.0458 -0.29
118.9835 C6HNS- 1 118.9835 -0.51
120.0038 C7H4S- 2 120.0039 -1.26
147.9863 C7H2NOS- 4 147.9863 0.13
183.9629 C7H3ClNOS- 4 183.9629 -0.45
255.1249 C14H15N4O- 10 255.1251 -0.91
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
56.9804 2345.9 6
64.0193 2458.8 6
65.9985 381007.8 999
79.9726 3538.7 9
80.9804 42144.4 110
81.9756 2373.5 6
115.0301 5380.6 14
116.9571 27171.3 71
117.0458 34185 89
118.9835 7703.8 20
120.0038 9044.4 23
147.9863 174250 456
183.9629 71314.5 186
255.1249 2753.8 7
//
