ACCESSION: MSBNK-Eawag-EQ00323655
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-411
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 2.467 min
MS$FOCUSED_ION: BASE_PEAK 382.1443
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1442
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$SPLASH: splash10-03di-1900000000-09235bf39a505d2677bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 0.49
  68.0141 C3H2NO- 1 68.0142 -0.99
  73.0117 C3H5S- 1 73.0117 -0.38
  82.0298 C4H4NO- 1 82.0298 -0.44
  96.9991 C4H3NS- 1 96.9992 -0.39
  100.0226 C4H6NS- 1 100.0226 -0.44
  111.0149 C5H5NS- 1 111.0148 0.85
  112.0227 C5H6NS- 1 112.0226 0.08
  120.0455 C7H6NO- 1 120.0455 -0.31
  125.0067 C6H5OS- 1 125.0067 0.41
  126.0144 C6H6OS- 1 126.0145 -0.5
  152.0302 C8H8OS- 1 152.0301 0.73
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.9757 63230.8 61
  68.0141 26489 25
  73.0117 45576.1 44
  82.0298 42090.6 40
  96.9991 122397.5 118
  100.0226 77638.9 75
  111.0149 96589.7 93
  112.0227 1031832.1 999
  120.0455 18925.5 18
  125.0067 71107.1 68
  126.0144 216316.2 209
  152.0302 40542.8 39
//
