ACCESSION: MSBNK-LCSB-LU046754
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 4253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4250
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.333 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7253227.742187
MS$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$SPLASH: splash10-00bc-9400000000-5c53b38058bb1eedd078
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.74
63.9624 O2S- 1 63.9624 -0.78
64.9703 HO2S- 1 64.9703 -0.3
77.9656 NO2S- 1 77.9655 0.58
78.9733 HNO2S- 1 78.9733 -0.52
79.9574 O3S- 1 79.9574 0.97
79.9811 H2NO2S- 1 79.9812 -1.3
80.9651 HO3S- 1 80.9652 -0.75
93.0458 C5H5N2- 1 93.0458 -0.25
93.9604 NO3S- 1 93.9604 -0.59
106.0424 C7H6O- 2 106.0424 0.11
109.0408 C5H5N2O- 2 109.0407 0.59
118.041 C6H4N3- 3 118.0411 -0.68
118.0662 C8H8N- 3 118.0662 -0.21
135.093 C8H11N2- 3 135.0928 1.53
136.0515 C6H6N3O- 3 136.0516 -0.95
138.0319 C7H6O3- 2 138.0322 -2.6
152.0174 C7H6NOS- 2 152.0176 -1.2
154.0093 C7H6O2S- 2 154.0094 -0.62
169.0202 C7H7NO2S- 2 169.0203 -0.48
170.028 C7H8NO2S- 2 170.0281 -0.64
182.0279 C8H8NO2S- 2 182.0281 -1.06
185.9991 C7H6O4S- 4 185.9992 -0.64
199.0545 C8H11N2O2S- 3 199.0547 -0.78
201.0102 C7H7NO4S- 5 201.0101 0.47
225.0338 C9H9N2O3S- 6 225.0339 -0.57
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
61.9706 81215.8 40
63.9624 227001.9 114
64.9703 149208.9 74
77.9656 26678.9 13
78.9733 1987535.8 999
79.9574 10980.5 5
79.9811 81147.1 40
80.9651 145145.9 72
93.0458 97359.2 48
93.9604 1107314.9 556
106.0424 5845.6 2
109.0408 5263.1 2
118.041 6843.1 3
118.0662 63758.4 32
135.093 5451.6 2
136.0515 136787.4 68
138.0319 2719.5 1
152.0174 11052 5
154.0093 324691.6 163
169.0202 58594.5 29
170.028 1072754.5 539
182.0279 43717.6 21
185.9991 95213 47
199.0545 26850.4 13
201.0102 16156 8
225.0338 57033.6 28
//
