MassBank Record: SM851101



 Glibenclamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM851101
RECORD_TITLE: Glibenclamide; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8511

CH$NAME: Glibenclamide CH$NAME: Glyburide CH$NAME: 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H28ClN3O5S CH$EXACT_MASS: 493.14382 CH$SMILES: COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) CH$LINK: CAS 10238-21-8 CH$LINK: CHEBI 5441 CH$LINK: KEGG C07022 CH$LINK: PUBCHEM CID:3488 CH$LINK: INCHIKEY ZNNLBTZKUZBEKO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3368
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 12.241 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 494.151 MS$FOCUSED_ION: PRECURSOR_M/Z 494.1511 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$SPLASH: splash10-014i-0906000000-4ed189ce2c190cc04470 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.62 55.0544 C4H7+ 1 55.0542 4.02 77.0387 C6H5+ 1 77.0386 1.01 79.0543 C6H7+ 1 79.0542 0.63 83.0856 C6H11+ 1 83.0855 0.79 91.0542 C7H7+ 1 91.0542 0.08 95.0491 C6H7O+ 1 95.0491 -0.21 100.1121 C6H14N+ 1 100.1121 0.12 103.0542 C8H7+ 1 103.0542 0.12 105.0699 C8H9+ 1 105.0699 0.12 107.0491 C7H7O+ 2 107.0491 -0.01 113.0152 C6H6Cl+ 1 113.0153 -0.49 119.0492 C8H7O+ 2 119.0491 0.61 120.0571 C8H8O+ 2 120.057 1.12 121.0648 C8H9O+ 2 121.0648 -0.21 125.9866 C6H3ClO+ 1 125.9867 -0.44 129.0101 C6H6ClO+ 1 129.0102 -0.9 131.0604 C8H7N2+ 1 131.0604 0.06 134.0361 C8H6O2+ 3 134.0362 -0.8 134.0964 C9H12N+ 2 134.0964 -0.34 138.023 C8H7Cl+ 2 138.0231 -0.32 139.0056 C6H4ClN2+ 3 139.0058 -0.75 139.0309 C8H8Cl+ 2 139.0309 -0.02 141.0101 C7H6ClO+ 1 141.0102 -0.38 153.9815 C7H3ClO2+ 1 153.9816 -0.48 154.9897 C7H4ClO2+ 1 154.9894 1.81 165.07 C13H9+ 3 165.0699 0.47 166.026 C8H6O4+ 2 166.0261 -0.4 166.0323 C8H8NOS+ 2 166.0321 1.02 167.0161 C8H7O2S+ 2 167.0161 0.06 168.021 C8H7ClNO+ 4 168.0211 -0.37 169.0051 C8H6ClO2+ 2 169.0051 0.05 171.9921 C7H5ClO3+ 1 171.9922 -0.63 195.0805 C14H11O+ 4 195.0804 0.13 196.0885 C14H12O+ 5 196.0883 1.16 198.032 C9H9ClNO2+ 4 198.0316 1.67 208.0883 C15H12O+ 4 208.0883 0.17 209.0962 C15H13O+ 4 209.0961 0.63 210.1038 C4H21ClN3O2S+ 4 210.1038 0.34 217.0411 C13H10ClO+ 4 217.0415 -1.5 224.0829 C4H19ClN3O3S+ 5 224.083 -0.48 244.0526 C14H11ClNO+ 4 244.0524 0.9 245.0361 C14H10ClO2+ 4 245.0364 -1.04 245.0735 C15H14ClO+ 2 245.0728 2.84 245.9987 C9H9ClNO3S+ 3 245.9986 0.52 259.0521 C15H12ClO2+ 3 259.052 0.43 262.063 C14H13ClNO2+ 5 262.0629 0.44 271.0522 C16H12ClO2+ 3 271.052 0.65 288.0786 C16H15ClNO2+ 5 288.0786 0.14 303.0656 C16H14ClNO3+ 3 303.0657 -0.16 304.0736 C16H15ClNO3+ 4 304.0735 0.41 352.0416 C22H10NO2S+ 4 352.0427 -2.96 369.0673 C16H18ClN2O4S+ 3 369.067 0.63 370.0511 C16H17ClNO5S+ 3 370.051 0.04 395.0465 C17H16ClN2O5S+ 3 395.0463 0.62 494.1522 C23H29ClN3O5S+ 1 494.1511 2.21 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 53.0388 38327.4 1 55.0544 82024.4 2 77.0387 79265.4 2 79.0543 29735.8 1 83.0856 229041.8 8 91.0542 141295.3 5 95.0491 115103.5 4 100.1121 944146.4 33 103.0542 512128.4 18 105.0699 449198.8 16 107.0491 302940.7 10 113.0152 226906.4 8 119.0492 397442.1 14 120.0571 40454.2 1 121.0648 212167.3 7 125.9866 206452.1 7 129.0101 82817.1 2 131.0604 473611.3 16 134.0361 129398.8 4 134.0964 234689.8 8 138.023 97850.6 3 139.0056 155202.5 5 139.0309 30897.8 1 141.0101 114515.8 4 153.9815 32821.6 1 154.9897 91595.6 3 165.07 40054.9 1 166.026 34019.7 1 166.0323 36489.6 1 167.0161 548787.8 19 168.021 207521.2 7 169.0051 27879938 999 171.9921 93613.6 3 195.0805 109820.7 3 196.0885 36296.6 1 198.032 405757.2 14 208.0883 124073.3 4 209.0962 88054.6 3 210.1038 282312.1 10 217.0411 65797.4 2 224.0829 66871.2 2 244.0526 83806.9 3 245.0361 66424.6 2 245.0735 93256.8 3 245.9987 71274.4 2 259.0521 1250251.4 44 262.063 313586.4 11 271.0522 28346.2 1 288.0786 587376.2 21 303.0656 38598.3 1 304.0736 2927882.2 104 352.0416 137838.3 4 369.0673 18364930 658 370.0511 140984.3 5 395.0465 1174510 42 494.1522 231787.8 8 //