ACCESSION: MSBNK-LCSB-LU046756
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 90; 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 4274
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4271
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
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$CHROMATOGRAPHY: RETENTION_TIME 16.333 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 202.9785
MS$FOCUSED_ION: PRECURSOR_M/Z 444.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6067434.801758
MS$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$SPLASH: splash10-01tc-9100000000-51d77bc28869edd17c8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.31
63.9624 O2S- 1 63.9624 -0.06
64.9703 HO2S- 1 64.9703 -0.18
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.04
79.9812 H2NO2S- 1 79.9812 -0.15
80.9652 HO3S- 1 80.9652 -0.09
93.0458 C5H5N2- 1 93.0458 0
93.9604 NO3S- 1 93.9604 -0.18
106.0424 C7H6O- 2 106.0424 -0.04
108.0217 C6H4O2- 2 108.0217 0.09
118.041 C6H4N3- 3 118.0411 -0.36
118.0662 C8H8N- 3 118.0662 -0.08
121.0294 C7H5O2- 2 121.0295 -1.25
135.0926 C8H11N2- 3 135.0928 -1.07
136.0517 C6H6N3O- 3 136.0516 0.5
138.0324 C7H6O3- 3 138.0322 1.49
154.0094 C7H6O2S- 2 154.0094 -0.22
169.0205 C7H7NO2S- 2 169.0203 1.24
170.0284 C7H8NO2S- 2 170.0281 1.52
185.9992 C7H6O4S- 5 185.9992 -0.07
201.0104 C7H7NO4S- 5 201.0101 1.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
61.9706 321877.2 281
63.9624 588551.7 514
64.9703 41597.6 36
77.9655 65243.1 57
78.9733 1142157.2 999
79.9812 157422 137
80.9652 98162.1 85
93.0458 80006.1 69
93.9604 675361.4 590
106.0424 39660.4 34
108.0217 15204.4 13
118.041 8147.9 7
118.0662 39910.8 34
121.0294 15925.7 13
135.0926 3052.8 2
136.0517 8728.6 7
138.0324 6261.9 5
154.0094 177659.4 155
169.0205 20761.5 18
170.0284 7458.1 6
185.9992 63864.1 55
201.0104 6205.2 5
//
