ACCESSION: MSBNK-LCSB-LU046706
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 8486
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8483
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.353 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2414457.5625
MS$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$SPLASH: splash10-0w29-6900000000-98f1808d274bb752650e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.3
53.0386 C4H5+ 1 53.0386 0.94
55.0178 C3H3O+ 1 55.0178 -0.86
55.0543 C4H7+ 1 55.0542 0.72
65.0386 C5H5+ 1 65.0386 0.33
66.0338 C4H4N+ 1 66.0338 0.08
68.0495 C4H6N+ 1 68.0495 0.08
77.0386 C6H5+ 1 77.0386 0.46
78.0463 C6H6+ 1 78.0464 -0.76
79.0542 C6H7+ 1 79.0542 0.28
81.0335 C5H5O+ 1 81.0335 0.41
83.0855 C6H11+ 1 83.0855 -0.07
91.0543 C7H7+ 1 91.0542 0.52
92.062 C7H8+ 1 92.0621 -0.63
93.0447 C5H5N2+ 1 93.0447 -0.54
94.0415 C6H6O+ 1 94.0413 1.87
94.0525 C5H6N2+ 1 94.0525 -1
95.0492 C6H7O+ 2 95.0491 0.67
95.0606 C5H7N2+ 1 95.0604 1.92
102.0464 C8H6+ 2 102.0464 0.11
103.0543 C8H7+ 2 103.0542 0.36
104.0496 C7H6N+ 2 104.0495 1.3
104.0621 C8H8+ 2 104.0621 0.4
105.0448 C6H5N2+ 2 105.0447 0.7
107.0492 C7H7O+ 2 107.0491 0.93
111.0553 C5H7N2O+ 2 111.0553 0.47
115.0543 C9H7+ 2 115.0542 0.65
119.0492 C8H7O+ 3 119.0491 0.51
119.073 C8H9N+ 3 119.073 0.53
120.0557 C6H6N3+ 3 120.0556 0.99
120.0809 C8H10N+ 3 120.0808 0.88
121.0648 C8H9O+ 3 121.0648 0.38
125.0709 C6H9N2O+ 3 125.0709 0.06
126.0424 C5H6N2O2+ 2 126.0424 0.15
131.0604 C8H7N2+ 3 131.0604 0.06
134.06 C8H8NO+ 4 134.06 -0.06
139.0215 C7H7OS+ 2 139.0212 1.99
139.05 C6H7N2O2+ 2 139.0502 -1.2
148.0217 C8H6NS+ 2 148.0215 0.84
150.0665 C7H8N3O+ 3 150.0662 1.78
165.0698 C13H9+ 3 165.0699 -0.34
167.0812 H15N4O4S+ 4 167.0809 1.83
168.0807 C12H10N+ 3 168.0808 -0.63
182.0836 C12H10N2+ 4 182.0838 -1.44
183.0918 C12H11N2+ 3 183.0917 0.75
220.0872 C14H10N3+ 6 220.0869 1.38
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
52.0182 32416.5 127
53.0386 58238.4 228
55.0178 2745.1 10
55.0543 30468.7 119
65.0386 5609.8 21
66.0338 118064.2 462
68.0495 3562.4 13
77.0386 15098.6 59
78.0463 6812.4 26
79.0542 3596.3 14
81.0335 4774.5 18
83.0855 19225.4 75
91.0543 41719.1 163
92.062 5070.3 19
93.0447 12132.1 47
94.0415 5002.5 19
94.0525 6570.9 25
95.0492 149766.1 586
95.0606 12664.3 49
102.0464 16295.6 63
103.0543 214608.7 841
104.0496 3065.2 12
104.0621 18512 72
105.0448 61994.3 242
107.0492 14929.3 58
111.0553 254890.5 999
115.0543 7340.2 28
119.0492 9325.7 36
119.073 12602.7 49
120.0557 12039 47
120.0809 5447.8 21
121.0648 10302.9 40
125.0709 3564.2 13
126.0424 6285.7 24
131.0604 13332.7 52
134.06 4549.1 17
139.0215 3726.1 14
139.05 11230.3 44
148.0217 2079.1 8
150.0665 6899.8 27
165.0698 5276.1 20
167.0812 2690.1 10
168.0807 2668 10
182.0836 4106.9 16
183.0918 7536 29
220.0872 6870.7 26
//
