ACCESSION: MSBNK-LCSB-LU046705
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 75; 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 8521
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8519
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2989646.75
MS$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$SPLASH: splash10-0ik9-2900000000-a8272403f0ebdfc3c84b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.3
53.0386 C4H5+ 1 53.0386 0.87
55.0179 C3H3O+ 1 55.0178 0.25
55.0543 C4H7+ 1 55.0542 0.86
65.0386 C5H5+ 1 65.0386 0.8
66.0338 C4H4N+ 1 66.0338 0.19
68.0495 C4H6N+ 1 68.0495 0.65
77.0385 C6H5+ 1 77.0386 -0.93
78.0464 C6H6+ 1 78.0464 -0.56
79.0544 C6H7+ 1 79.0542 2.21
81.0336 C5H5O+ 1 81.0335 1.35
83.0856 C6H11+ 1 83.0855 0.3
91.0543 C7H7+ 1 91.0542 1.02
92.062 C7H8+ 1 92.0621 -0.05
93.0448 C5H5N2+ 1 93.0447 1.02
93.07 C7H9+ 1 93.0699 1.04
94.0413 C6H6O+ 2 94.0413 -0.24
94.0526 C5H6N2+ 1 94.0525 0.3
95.0492 C6H7O+ 2 95.0491 0.51
95.0604 C5H7N2+ 1 95.0604 0.63
100.1121 C6H14N+ 2 100.1121 -0.06
102.0465 C8H6+ 2 102.0464 0.93
103.0543 C8H7+ 2 103.0542 0.59
104.0496 C7H6N+ 2 104.0495 1.6
104.062 C8H8+ 2 104.0621 -0.78
105.0448 C6H5N2+ 2 105.0447 0.77
107.0492 C7H7O+ 2 107.0491 0.29
111.0554 C5H7N2O+ 2 111.0553 0.61
115.0543 C9H7+ 2 115.0542 0.78
118.041 C8H6O+ 3 118.0413 -2.49
119.0492 C8H7O+ 3 119.0491 0.64
119.0729 C8H9N+ 3 119.073 -0.24
120.0808 C8H10N+ 3 120.0808 -0.01
121.0649 C8H9O+ 3 121.0648 1.14
125.071 C6H9N2O+ 3 125.0709 0.79
126.0424 C5H6N2O2+ 2 126.0424 0.15
131.0604 C8H7N2+ 3 131.0604 0.41
134.0598 C8H8NO+ 4 134.06 -2.11
139.0212 C7H7OS+ 2 139.0212 -0.21
139.0504 C6H7N2O2+ 3 139.0502 1.11
148.0216 C8H6NS+ 2 148.0215 0.63
150.0663 C7H8N3O+ 3 150.0662 0.87
165.0699 C13H9+ 3 165.0699 -0.06
166.032 C8H8NOS+ 2 166.0321 -0.8
167.0162 C8H7O2S+ 2 167.0161 0.17
167.0808 H15N4O4S+ 3 167.0809 -0.09
182.0838 C12H10N2+ 4 182.0838 -0.1
183.092 C6H17NO3S+ 3 183.0924 -1.86
184.0996 C12H12N2+ 3 184.0995 0.76
195.0918 C13H11N2+ 4 195.0917 0.79
222.1027 C14H12N3+ 6 222.1026 0.47
238.0974 C14H12N3O+ 6 238.0975 -0.23
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
52.0182 15315.6 44
53.0386 34098.8 99
55.0179 2343.9 6
55.0543 27628.4 80
65.0386 3617.9 10
66.0338 64208.2 187
68.0495 2803.6 8
77.0385 10903.6 31
78.0464 3244.4 9
79.0544 3007.2 8
81.0336 5185.9 15
83.0856 23449.7 68
91.0543 30177.6 88
92.062 2037.5 5
93.0448 6504.2 19
93.07 4375.4 12
94.0413 2562.6 7
94.0526 4763.9 13
95.0492 80744.4 236
95.0604 8604 25
100.1121 5961 17
102.0465 13413.7 39
103.0543 302226 883
104.0496 3119.1 9
104.062 20539.4 60
105.0448 33713.5 98
107.0492 21763.8 63
111.0554 341755.7 999
115.0543 2903.2 8
118.041 3834.8 11
119.0492 17544.4 51
119.0729 19922.8 58
120.0808 11827.9 34
121.0649 36773.8 107
125.071 4139.9 12
126.0424 6504.8 19
131.0604 59785.5 174
134.0598 4415.2 12
139.0212 8714.9 25
139.0504 35090.5 102
148.0216 4759.5 13
150.0663 26352.2 77
165.0699 4127.9 12
166.032 2778.5 8
167.0162 2275.6 6
167.0808 3126.8 9
182.0838 3604.4 10
183.092 21748.6 63
184.0996 3106.8 9
195.0918 5493.2 16
222.1027 3658.3 10
238.0974 3242 9
//
