ACCESSION: MSBNK-Eawag-EQ00323601
RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-001l-0329000000-de3a0ba65ef4e4fc19fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.05
  122.0962 C8H12N+ 2 122.0964 -1.96
  141.1022 C7H13N2O+ 1 141.1022 -0.33
  143.118 C7H15N2O+ 2 143.1179 0.5
  152.1067 C9H14NO+ 2 152.107 -1.94
  170.1174 C9H16NO2+ 3 170.1176 -0.91
  171.0584 C7H11N2OS+ 1 171.0587 -1.54
  173.0744 C7H13N2OS+ 1 173.0743 0.56
  175.09 C7H15N2OS+ 1 175.09 0.26
  181.0794 C9H13N2S+ 1 181.0794 0.2
  200.0739 C9H14NO2S+ 1 200.074 -0.53
  215.1212 C10H19N2OS+ 1 215.1213 -0.08
  254.1322 C12H20N3OS+ 1 254.1322 0.06
  267.117 C13H19N2O2S+ 1 267.1162 3.16
  298.1221 C13H20N3O3S+ 2 298.122 0.31
  340.1691 C16H26N3O3S+ 1 340.1689 0.53
  384.1589 C17H26N3O5S+ 1 384.1588 0.37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.0495 4166096.2 137
  122.0962 308338.2 10
  141.1022 9686995 318
  143.118 491928.2 16
  152.1067 371518.4 12
  170.1174 1546579.8 50
  171.0584 957063.1 31
  173.0744 1025440.2 33
  175.09 1028152.8 33
  181.0794 458721 15
  200.0739 1751027.1 57
  215.1212 370003.2 12
  254.1322 4657208.5 153
  267.117 1167131 38
  298.1221 4797735 157
  340.1691 11483061 377
  384.1589 30362506 999
//
