ACCESSION: MSBNK-CASMI_2016-SM851202
RECORD_TITLE: Glimepiride; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8512
CH$NAME: Glimepiride
CH$NAME: 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H34N4O5S
CH$EXACT_MASS: 490.22499
CH$SMILES: CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O
CH$IUPAC: InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
CH$LINK: CAS
93479-97-1
CH$LINK: CHEBI
5383
CH$LINK: KEGG
D00593
CH$LINK: PUBCHEM
CID:3476
CH$LINK: INCHIKEY
WIGIZIANZCJQQY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3357
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.526 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 491.2323
MS$FOCUSED_ION: PRECURSOR_M/Z 491.2323
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0fb9-0904000000-d6963d3854c74729a002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.62
55.0544 C4H7+ 1 55.0542 3.81
70.0653 C4H8N+ 1 70.0651 2.03
77.0387 C6H5+ 1 77.0386 2.2
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 0.37
83.0856 C6H11+ 1 83.0855 0.42
91.0542 C7H7+ 1 91.0542 -0.34
93.0573 C6H7N+ 1 93.0573 -0.01
95.0492 C6H7O+ 1 95.0491 0.12
96.0444 C5H6NO+ 1 96.0444 0.46
96.0808 C6H10N+ 1 96.0808 -0.26
97.0523 C5H7NO+ 1 97.0522 1.08
97.1012 C7H13+ 1 97.1012 -0.14
98.0601 C5H8NO+ 1 98.06 0.52
98.0965 C6H12N+ 1 98.0964 0.59
103.0542 C8H7+ 1 103.0542 0.05
108.0808 C7H10N+ 1 108.0808 0.58
109.0648 C7H9O+ 1 109.0648 0.49
110.0599 C6H8NO+ 1 110.06 -0.87
114.1278 C7H16N+ 1 114.1277 0.93
118.0652 C8H8N+ 1 118.0651 0.24
119.0493 C8H7O+ 1 119.0491 0.93
120.057 C8H8O+ 1 120.057 0.67
120.0809 C8H10N+ 1 120.0808 0.63
121.0649 C8H9O+ 1 121.0648 0.61
124.0757 C7H10NO+ 1 124.0757 0.22
126.0914 C7H12NO+ 1 126.0913 0.28
131.0604 C8H7N2+ 1 131.0604 0.18
151.0211 C8H7OS+ 1 151.0212 -0.97
151.0865 C8H11N2O+ 2 151.0866 -0.83
152.0705 C8H10NO2+ 2 152.0706 -0.55
160.076 C10H10NO+ 2 160.0757 1.78
167.0162 C8H7O2S+ 1 167.0161 0.43
168.0654 C8H10NO3+ 2 168.0655 -0.75
170.0812 C8H12NO3+ 2 170.0812 0.2
174.0663 C9H8N3O+ 2 174.0662 0.38
179.0817 C9H11N2O2+ 3 179.0815 1.18
181.0972 C9H13N2O2+ 3 181.0972 0.03
184.0428 C8H10NO2S+ 1 184.0427 0.9
184.0971 C9H14NO3+ 2 184.0968 1.36
192.0119 C9H6NO2S+ 1 192.0114 2.51
210.0221 C9H8NO3S+ 2 210.0219 0.6
228.0324 C9H10NO4S+ 2 228.0325 -0.6
229.0646 C17H9O+ 3 229.0648 -0.98
242.0488 C10H12NO4S+ 1 242.0482 2.59
243.1484 C7H23N4O3S+ 2 243.1485 -0.46
246.043 C9H12NO5S+ 3 246.0431 -0.48
260.0586 C10H14NO5S+ 3 260.0587 -0.4
271.1441 C16H19N2O2+ 3 271.1441 0.09
287.1392 C16H19N2O3+ 2 287.139 0.51
292.0993 C21H12N2+ 3 292.0995 -0.82
335.1061 C16H19N2O4S+ 3 335.106 0.34
352.1327 C16H22N3O4S+ 4 352.1326 0.5
353.118 C24H17O3+ 3 353.1172 2.1
353.139 C21H21O5+ 3 353.1384 1.81
378.112 C17H20N3O5S+ 2 378.1118 0.6
491.2333 C24H35N4O5S+ 1 491.2323 2.04
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0388 71720.1 2
55.0544 680690.6 24
70.0653 154143.7 5
77.0387 105520.5 3
79.0542 191155.6 6
81.0699 832467.5 30
83.0856 300088.6 10
91.0542 102829.8 3
93.0573 52086.6 1
95.0492 187470 6
96.0444 89785.2 3
96.0808 106988.7 3
97.0523 134227 4
97.1012 332883.6 11
98.0601 342816.6 12
98.0965 252973.6 9
103.0542 1006803.8 36
108.0808 505494.5 18
109.0648 1245743 44
110.0599 40341 1
114.1278 521183.1 18
118.0652 419786.8 15
119.0493 88686.2 3
120.057 36219.8 1
120.0809 92767 3
121.0649 741742.8 26
124.0757 1520648 54
126.0914 27720652 999
131.0604 1241664.1 44
151.0211 180300.4 6
151.0865 174644.5 6
152.0705 561079.2 20
160.076 32817.9 1
167.0162 2192483.8 79
168.0654 43274.6 1
170.0812 2110500.8 76
174.0663 595129.7 21
179.0817 192877.2 6
181.0972 2622148 94
184.0428 114195.5 4
184.0971 138046.9 4
192.0119 81119.6 2
210.0221 431630.8 15
228.0324 103920.2 3
229.0646 109948.4 3
242.0488 46707.8 1
243.1484 28286.6 1
246.043 90515.5 3
260.0586 41866.5 1
271.1441 118123.5 4
287.1392 132561 4
292.0993 178467.9 6
335.1061 1341148.9 48
352.1327 22406742 807
353.118 36175.6 1
353.139 38491.8 1
378.112 638606 23
491.2333 179109.6 6
//
