ACCESSION: MSBNK-LCSB-LU060104
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 8298
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8293
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.907 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 1825187
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: splash10-01b9-5900000000-850715aa4499a6bc9034
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.17
53.0386 C4H5+ 1 53.0386 0.65
55.0543 C4H7+ 1 55.0542 0.51
56.0495 C3H6N+ 1 56.0495 0.03
65.0385 C5H5+ 1 65.0386 -1.78
67.0542 C5H7+ 1 67.0542 -0.02
68.0495 C4H6N+ 1 68.0495 -0.36
69.0698 C5H9+ 1 69.0699 -1.21
70.0651 C4H8N+ 1 70.0651 -0.42
72.0808 C4H10N+ 1 72.0808 -0.14
79.0542 C6H7+ 1 79.0542 0.28
80.0131 C4H2NO+ 2 80.0131 -0.01
80.0494 C5H6N+ 1 80.0495 -0.69
81.0573 C5H7N+ 1 81.0573 0.52
81.0699 C6H9+ 1 81.0699 -0.17
82.0652 C5H8N+ 1 82.0651 0.38
83.0729 C5H9N+ 1 83.073 -0.4
84.0445 C4H6NO+ 2 84.0444 1.65
84.0808 C5H10N+ 1 84.0808 0.46
91.0544 C7H7+ 1 91.0542 1.44
93.0699 C7H9+ 1 93.0699 0.71
94.0652 C6H8N+ 2 94.0651 1.24
95.0856 C7H11+ 1 95.0855 0.66
96.0444 C5H6NO+ 3 96.0444 0.4
96.0808 C6H10N+ 2 96.0808 -0.01
98.0964 C6H12N+ 2 98.0964 -0.27
108.0027 C6H4S+ 2 108.0028 -1.11
109.0887 C7H11N+ 2 109.0886 1.07
114.055 C5H8NO2+ 4 114.055 0.74
119.0604 C7H7N2+ 3 119.0604 0.43
122.0965 C8H12N+ 3 122.0964 0.31
124.1121 C8H14N+ 3 124.1121 0.55
125.071 C6H9N2O+ 5 125.0709 0.3
130.9715 C5H4ClS+ 1 130.9717 -1.11
131.0604 C8H7N2+ 4 131.0604 -0.06
134.006 C7H4NS+ 2 134.0059 0.77
135.0137 C7H5NS+ 2 135.0137 0
139.0866 C7H11N2O+ 6 139.0866 0.17
142.9717 C6H4ClS+ 2 142.9717 0.27
144.9509 C5H2ClOS+ 2 144.9509 0.05
145.0398 C8H5N2O+ 7 145.0396 0.99
163.0087 C8H5NOS+ 4 163.0086 0.44
163.0501 C8H7N2O2+ 7 163.0502 -0.61
167.1179 C9H15N2O+ 9 167.1179 0.25
169.9826 C7H5ClNS+ 4 169.9826 0.26
170.9668 C7H4ClOS+ 2 170.9666 1.02
175.0503 C9H7N2O2+ 8 175.0502 0.5
176.0582 C9H8N2O2+ 8 176.058 0.86
187.0506 C7H10ClN3O+ 8 187.0507 -0.48
197.9775 C8H5ClNOS+ 5 197.9775 0.21
214.0605 C3H12N5O4S+ 8 214.0605 0.11
215.0692 C11H9N3O2+ 8 215.0689 1.08
333.0089 C21H4ClN3+ 15 333.0088 0.16
360.0205 C16H11ClN3O3S+ 15 360.0204 0.17
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0023 10184.9 13
53.0386 9062.4 12
55.0543 195493.5 265
56.0495 64105.7 87
65.0385 2644.1 3
67.0542 28392.7 38
68.0495 50355.5 68
69.0698 14068.2 19
70.0651 141443.2 192
72.0808 61755.6 83
79.0542 18209.2 24
80.0131 7819.8 10
80.0494 21083.6 28
81.0573 10324 14
81.0699 40813.5 55
82.0652 117303.4 159
83.0729 9390.1 12
84.0445 6721.2 9
84.0808 83041.4 112
91.0544 2745 3
93.0699 3240.3 4
94.0652 16989.3 23
95.0856 33235.7 45
96.0444 7772.3 10
96.0808 132833.8 180
98.0964 9701.7 13
108.0027 4463.4 6
109.0887 10158.4 13
114.055 2472.3 3
119.0604 7329.2 9
122.0965 75007 101
124.1121 419601.2 569
125.071 117556.6 159
130.9715 4746.8 6
131.0604 6712.2 9
134.006 12390.8 16
135.0137 39248.7 53
139.0866 24476.2 33
142.9717 83499 113
144.9509 78440.9 106
145.0398 10159.7 13
163.0087 3486.9 4
163.0501 23298 31
167.1179 735709.9 999
169.9826 70707.6 96
170.9668 4308 5
175.0503 100181.4 136
176.0582 30640.6 41
187.0506 3177.7 4
197.9775 29312.9 39
214.0605 11815.1 16
215.0692 10130.1 13
333.0089 11060.4 15
360.0205 6553.9 8
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