ACCESSION: MSBNK-Eawag-EQ00323605
RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3236
CH$NAME: Meropenem
CH$NAME: 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H25N3O5S
CH$EXACT_MASS: 383.1514919
CH$SMILES: CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O
CH$IUPAC: InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)
CH$LINK: CAS 96036-03-2
CH$LINK: PUBCHEM CID:3874387
CH$LINK: INCHIKEY DMJNNHOOLUXYBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3099076
AC$INSTRUMENT: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.456 min
MS$FOCUSED_ION: BASE_PEAK 384.1589
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1588
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014i-9300000000-ab93ad4e375e3b40bc77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -1.45
  68.0495 C4H6N+ 1 68.0495 -0.06
  70.0651 C4H8N+ 1 70.0651 0.01
  72.0444 C3H6NO+ 1 72.0444 0.08
  73.076 C3H9N2+ 1 73.076 -0.28
  74.0601 C3H8NO+ 1 74.06 1.48
  81.0336 C5H5O+ 1 81.0335 1.02
  81.0574 C5H7N+ 1 81.0573 0.76
  82.0652 C5H8N+ 1 82.0651 1.34
  100.0215 C4H6NS+ 1 100.0215 -0.27
  101.071 C4H9N2O+ 1 101.0709 0.15
  112.0216 C5H6NS+ 1 112.0215 0.67
  114.0372 C5H8NS+ 1 114.0372 -0.3
  124.076 C7H10NO+ 2 124.0757 2.11
  126.091 C7H12NO+ 1 126.0913 -2.67
  138.0374 C7H8NS+ 1 138.0372 1.23
  140.0163 C6H6NOS+ 1 140.0165 -1.49
  149.0295 C8H7NS+ 1 149.0294 0.81
  164.0529 C9H10NS+ 1 164.0528 0.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0416 575693.8 17
  68.0495 33390092 999
  70.0651 1640064.5 49
  72.0444 1238893.9 37
  73.076 1744824.8 52
  74.0601 833305 24
  81.0336 358035 10
  81.0574 2773496.5 82
  82.0652 714842.9 21
  100.0215 2936842.2 87
  101.071 1097840.4 32
  112.0216 2076228.1 62
  114.0372 5257499.5 157
  124.076 442979.5 13
  126.091 515289.7 15
  138.0374 348557.2 10
  140.0163 753462.1 22
  149.0295 365261.4 10
  164.0529 853489.5 25
//
