ACCESSION: MSBNK-LCSB-LU046704
RECORD_TITLE: Glipizide; 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 467
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 8531
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8530
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Glipizide
CH$NAME: N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27N5O4S
CH$EXACT_MASS: 445.1784
CH$SMILES: CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
CH$IUPAC: InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
CH$LINK: CAS
29094-66-4
CH$LINK: CHEBI
5384
CH$LINK: KEGG
D00335
CH$LINK: PUBCHEM
CID:3478
CH$LINK: INCHIKEY
ZJJXGWJIGJFDTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3359
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.353 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 446.1857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3662973.9375
MS$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$SPLASH: splash10-0w30-1900000000-0d64d8b34a6ab56b99ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.34
53.0386 C4H5+ 1 53.0386 0.79
55.0179 C3H3O+ 1 55.0178 0.74
55.0543 C4H7+ 1 55.0542 1
66.0338 C4H4N+ 1 66.0338 -0.04
77.0386 C6H5+ 1 77.0386 0.06
79.0543 C6H7+ 1 79.0542 1.24
83.0856 C6H11+ 1 83.0855 0.66
91.0543 C7H7+ 1 91.0542 1.02
93.0448 C5H5N2+ 1 93.0447 1.27
93.07 C7H9+ 1 93.0699 0.88
95.0493 C6H7O+ 1 95.0491 1.23
95.0604 C5H7N2+ 1 95.0604 0.23
100.1121 C6H14N+ 2 100.1121 0.17
102.0465 C8H6+ 2 102.0464 1.08
103.0543 C8H7+ 2 103.0542 0.66
104.0494 C7H6N+ 2 104.0495 -0.46
104.0621 C8H8+ 2 104.0621 0.91
105.0448 C6H5N2+ 2 105.0447 1.06
107.0492 C7H7O+ 2 107.0491 0.64
111.0554 C5H7N2O+ 2 111.0553 0.67
118.0412 C8H6O+ 3 118.0413 -0.61
119.0492 C8H7O+ 3 119.0491 0.51
119.0731 C8H9N+ 3 119.073 0.91
120.0559 C6H6N3+ 3 120.0556 2.07
120.0809 C8H10N+ 3 120.0808 0.69
121.0649 C8H9O+ 3 121.0648 0.7
125.071 C6H9N2O+ 3 125.0709 0.55
131.0605 C8H7N2+ 3 131.0604 0.87
139.0213 C7H7OS+ 2 139.0212 0.89
139.0503 C6H7N2O2+ 3 139.0502 0.78
148.0217 C8H6NS+ 2 148.0215 0.94
149.0058 C8H5OS+ 2 149.0056 1.3
150.0663 C7H8N3O+ 3 150.0662 0.77
166.0323 C8H8NOS+ 2 166.0321 1.04
167.0162 C8H7O2S+ 2 167.0161 0.45
168.0809 C12H10N+ 3 168.0808 0.83
182.0839 C12H10N2+ 4 182.0838 0.07
183.0919 C12H11N2+ 3 183.0917 1
184.0428 C8H10NO2S+ 2 184.0427 0.43
184.0998 C12H12N2+ 3 184.0995 1.43
195.0919 C13H11N2+ 4 195.0917 1.02
201.0463 C8H11NO3S+ 5 201.0454 4.59
210.0225 C9H8NO3S+ 4 210.0219 2.51
211.0869 C13H11N2O+ 7 211.0866 1.37
220.0871 C14H10N3+ 6 220.0869 0.97
222.1029 C14H12N3+ 6 222.1026 1.43
223.0872 C8H17NO4S+ 7 223.0873 -0.39
226.0977 C13H12N3O+ 6 226.0975 1.14
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
52.0182 4022.9 13
53.0386 15009.1 49
55.0179 2289.4 7
55.0543 16030.7 52
66.0338 26632 86
77.0386 6500.9 21
79.0543 4030.7 13
83.0856 36938.2 120
91.0543 8953.5 29
93.0448 4897.1 15
93.07 2676.2 8
95.0493 39283.7 128
95.0604 7480 24
100.1121 20077 65
102.0465 4864.7 15
103.0543 252470.2 824
104.0494 2504.4 8
104.0621 15127 49
105.0448 18629.7 60
107.0492 26652.9 87
111.0554 305888.2 999
118.0412 4210 13
119.0492 29769.1 97
119.0731 16910.1 55
120.0559 34342.7 112
120.0809 10328.9 33
121.0649 91551.5 298
125.071 5848.1 19
131.0605 207999.6 679
139.0213 16437.4 53
139.0503 86634.7 282
148.0217 17882.8 58
149.0058 3789.1 12
150.0663 54491.2 177
166.0323 9904.1 32
167.0162 36130.4 117
168.0809 3206.9 10
182.0839 2183.5 7
183.0919 22618.4 73
184.0428 2965 9
184.0998 2195.2 7
195.0919 5562.5 18
201.0463 3060.4 9
210.0225 3175.3 10
211.0869 7744.9 25
220.0871 1976.7 6
222.1029 18033.9 58
223.0872 3443.3 11
226.0977 4007.6 13
//
