ACCESSION: MSBNK-Eawag-EQ00323606
RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014i-9100000000-edf95b6b3f669efe6bf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 0.02
  68.0495 C4H6N+ 1 68.0495 0.17
  70.0651 C4H8N+ 1 70.0651 -0.21
  72.0444 C3H6NO+ 1 72.0444 0.29
  73.076 C3H9N2+ 1 73.076 -0.07
  74.06 C3H8NO+ 1 74.06 -0.79
  80.0495 C5H6N+ 1 80.0495 0.74
  81.0335 C5H5O+ 1 81.0335 0.17
  81.0573 C5H7N+ 1 81.0573 0.1
  82.0653 C5H8N+ 1 82.0651 2.46
  85.0106 C4H5S+ 1 85.0106 -0.37
  100.0215 C4H6NS+ 1 100.0215 -0.27
  112.0217 C5H6NS+ 1 112.0215 0.94
  114.0372 C5H8NS+ 1 114.0372 0.24
  149.0296 C8H7NS+ 1 149.0294 1.53
  164.053 C9H10NS+ 1 164.0528 0.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0417 1006224.1 29
  68.0495 33726616 999
  70.0651 1171051.1 34
  72.0444 1044378.4 30
  73.076 1772142.1 52
  74.06 642012.9 19
  80.0495 824409.8 24
  81.0335 403665.8 11
  81.0573 3804712.5 112
  82.0653 635023.4 18
  85.0106 511654.9 15
  100.0215 1721218.9 50
  112.0217 1576184 46
  114.0372 2564026 75
  149.0296 587281.8 17
  164.053 372319.9 11
//
