ACCESSION: MSBNK-Eawag-EQ00323602
RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0fr6-3920000000-22472907ab649671dcda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 -0.17
  82.0652 C5H8N+ 1 82.0651 0.6
  100.0215 C4H6NS+ 1 100.0215 -0.96
  101.0708 C4H9N2O+ 1 101.0709 -1.36
  114.0372 C5H8NS+ 1 114.0372 -0.3
  122.0962 C8H12N+ 2 122.0964 -1.96
  124.0756 C7H10NO+ 1 124.0757 -1.02
  126.0913 C7H12NO+ 1 126.0913 -0.07
  141.1021 C7H13N2O+ 1 141.1022 -0.65
  143.1178 C7H15N2O+ 1 143.1179 -0.46
  152.107 C9H14NO+ 3 152.107 0.07
  156.0476 C7H10NOS+ 1 156.0478 -1.08
  158.0272 C6H8NO2S+ 1 158.027 1.37
  164.053 C9H10NS+ 1 164.0528 0.64
  170.1174 C9H16NO2+ 2 170.1176 -1
  171.0585 C7H11N2OS+ 1 171.0587 -0.74
  173.074 C7H13N2OS+ 1 173.0743 -1.56
  175.0895 C7H15N2OS+ 1 175.09 -2.44
  181.0794 C9H13N2S+ 1 181.0794 -0.14
  200.0739 C9H14NO2S+ 1 200.074 -0.45
  254.1321 C12H20N3OS+ 1 254.1322 -0.36
  298.122 C13H20N3O3S+ 2 298.122 0
  340.1685 C16H26N3O3S+ 1 340.1689 -1.26
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  68.0495 13700261 999
  82.0652 421864.8 30
  100.0215 1460487.1 106
  101.0708 1484497.6 108
  114.0372 6840937.5 498
  122.0962 518244.2 37
  124.0756 574671.9 41
  126.0913 1143248.4 83
  141.1021 12864174 938
  143.1178 3419965 249
  152.107 1221333.6 89
  156.0476 353017.9 25
  158.0272 546277.2 39
  164.053 940474.9 68
  170.1174 559976.1 40
  171.0585 2731496.5 199
  173.074 2784420.5 203
  175.0895 402700.5 29
  181.0794 3538861 258
  200.0739 1345634 98
  254.1321 6939457.5 506
  298.122 1454393.9 106
  340.1685 436214 31
//
