ACCESSION: MSBNK-LCSB-LU046702
RECORD_TITLE: Glipizide; LC-ESI-QFT; MS2; CE: 30; 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 8574
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8570
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2977990.9375
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$SPLASH: splash10-0gi9-0946000000-e3682a806a8b3b59ba97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.73
  83.0855 C6H11+ 1 83.0855 -0.44
  93.0451 C5H5N2+ 1 93.0447 4.14
  100.1121 C6H14N+ 2 100.1121 0.02
  103.0545 C8H7+ 2 103.0542 3.1
  107.0491 C7H7O+ 2 107.0491 -0.07
  111.0554 C5H7N2O+ 2 111.0553 0.61
  120.0557 C6H6N3+ 3 120.0556 0.73
  121.0649 C8H9O+ 3 121.0648 1.01
  131.0604 C8H7N2+ 3 131.0604 0.41
  139.0503 C6H7N2O2+ 3 139.0502 0.34
  148.0216 C8H6NS+ 2 148.0215 0.12
  149.0058 C8H5OS+ 2 149.0056 1.61
  150.0662 C7H8N3O+ 3 150.0662 0.06
  166.0322 C8H8NOS+ 2 166.0321 0.58
  167.0162 C8H7O2S+ 2 167.0161 0.54
  184.0428 C8H10NO2S+ 2 184.0427 0.43
  201.0467 C8H11NO3S+ 5 201.0454 6.26
  211.0863 C13H11N2O+ 6 211.0866 -1.52
  222.1027 C14H12N3+ 6 222.1026 0.47
  226.0973 C13H12N3O+ 5 226.0975 -0.88
  240.1132 C14H14N3O+ 6 240.1131 0.33
  255.1 C14H13N3O2+ 4 255.1002 -0.71
  256.1082 C14H14N3O2+ 4 256.1081 0.38
  258.0698 C13H12N3OS+ 5 258.0696 1.03
  286.0646 C14H12N3O2S+ 6 286.0645 0.28
  304.0752 C14H14N3O3S+ 7 304.075 0.46
  321.1018 C14H17N4O3S+ 7 321.1016 0.52
  322.0859 C14H16N3O4S+ 5 322.0856 0.88
  347.0815 C15H15N4O4S+ 5 347.0809 1.96
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0542 2036.3 6
  83.0855 13190.6 39
  93.0451 3585.4 10
  100.1121 129301.5 384
  103.0545 6790.7 20
  107.0491 2223.4 6
  111.0554 6001.9 17
  120.0557 36153.7 107
  121.0649 6314 18
  131.0604 28063.5 83
  139.0503 29347.8 87
  148.0216 11874.6 35
  149.0058 4614 13
  150.0662 28417.2 84
  166.0322 15072.8 44
  167.0162 336118.8 999
  184.0428 12155.2 36
  201.0467 2076 6
  211.0863 2367.3 7
  222.1027 3461.2 10
  226.0973 3005.4 8
  240.1132 15740.5 46
  255.1 4820.2 14
  256.1082 40345.7 119
  258.0698 5841.3 17
  286.0646 281775.9 837
  304.0752 159960.8 475
  321.1018 233816.1 694
  322.0859 30382.7 90
  347.0815 32255 95
//