ACCESSION: MSBNK-LCSB-LU046703
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 45; 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 8569
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8565
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 3283892.71875
MS$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$SPLASH: splash10-0gc9-0910000000-536d6707389d59b7a8f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.58
55.0542 C4H7+ 1 55.0542 -0.25
77.0384 C6H5+ 1 77.0386 -2.41
79.0542 C6H7+ 1 79.0542 -0.59
83.0856 C6H11+ 1 83.0855 0.3
93.0699 C7H9+ 1 93.0699 0.3
95.0493 C6H7O+ 1 95.0491 1.31
95.0604 C5H7N2+ 1 95.0604 0.31
100.1121 C6H14N+ 2 100.1121 -0.13
103.0542 C8H7+ 2 103.0542 -0.08
104.0621 C8H8+ 2 104.0621 0.91
105.0448 C6H5N2+ 2 105.0447 1.06
107.0491 C7H7O+ 2 107.0491 -0.35
111.0553 C5H7N2O+ 2 111.0553 0.4
118.0412 C8H6O+ 3 118.0413 -1.07
119.0491 C8H7O+ 3 119.0491 -0.32
119.0731 C8H9N+ 3 119.073 0.91
120.0557 C6H6N3+ 3 120.0556 0.73
120.0808 C8H10N+ 3 120.0808 -0.01
121.0648 C8H9O+ 3 121.0648 0.07
131.0604 C8H7N2+ 3 131.0604 0.41
139.0212 C7H7OS+ 2 139.0212 -0.32
139.0503 C6H7N2O2+ 3 139.0502 0.34
148.0215 C8H6NS+ 2 148.0215 -0.4
149.0056 C8H5OS+ 2 149.0056 0.48
150.0663 C7H8N3O+ 3 150.0662 0.46
166.0322 C8H8NOS+ 2 166.0321 0.31
167.0162 C8H7O2S+ 2 167.0161 0.45
183.092 C6H17NO3S+ 3 183.0924 -1.86
184.043 C8H10NO2S+ 2 184.0427 1.59
195.0915 C13H11N2+ 4 195.0917 -0.78
201.0464 C8H11NO3S+ 5 201.0454 4.67
210.0217 C9H8NO3S+ 4 210.0219 -0.97
211.0864 C13H11N2O+ 6 211.0866 -0.8
223.0874 C8H17NO4S+ 6 223.0873 0.36
226.0973 C13H12N3O+ 5 226.0975 -0.82
238.0974 C14H12N3O+ 6 238.0975 -0.23
240.1131 C14H14N3O+ 6 240.1131 -0.11
255.1 C14H13N3O2+ 5 255.1002 -0.89
256.1082 C14H14N3O2+ 4 256.1081 0.5
258.0696 C13H12N3OS+ 5 258.0696 0.09
286.0646 C14H12N3O2S+ 6 286.0645 0.49
304.075 C14H14N3O3S+ 7 304.075 -0.15
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0386 6729 24
55.0542 9616.1 35
77.0384 4624 17
79.0542 3584.3 13
83.0856 26039.2 96
93.0699 3123.7 11
95.0493 14677.9 54
95.0604 2119.1 7
100.1121 56661.7 209
103.0542 71152.7 263
104.0621 3492.8 12
105.0448 5854 21
107.0491 22893.7 84
111.0553 109532.9 405
118.0412 3592.6 13
119.0491 19729.8 73
119.0731 7351.9 27
120.0557 35519.6 131
120.0808 4536.5 16
121.0648 85307.9 315
131.0604 201090 744
139.0212 14124.9 52
139.0503 106192.3 393
148.0215 31238 115
149.0056 18802.8 69
150.0663 78918.4 292
166.0322 23706.9 87
167.0162 269803.9 999
183.092 4644 17
184.043 15557.2 57
195.0915 2314.5 8
201.0464 2412.6 8
210.0217 6935.4 25
211.0864 18140.5 67
223.0874 2634.3 9
226.0973 9323.8 34
238.0974 15193.5 56
240.1131 22174.1 82
255.1 2434 9
256.1082 14795.2 54
258.0696 14952.7 55
286.0646 67647.7 250
304.075 4243.6 15
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