ACCESSION: MSBNK-Eawag-EQ00323654
RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-0900000000-abaf7f9c13fca6f9e374
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0142 C3H2NO- 1 68.0142 0.58
  73.0118 C3H5S- 1 73.0117 0.14
  96.9993 C4H3NS- 1 96.9992 1.18
  100.0228 C4H6NS- 1 100.0226 1.7
  110.0196 C6H6S- 1 110.0196 0.3
  111.0148 C5H5NS- 1 111.0148 0.03
  112.0227 C5H6NS- 1 112.0226 0.22
  120.0456 C7H6NO- 2 120.0455 1.34
  126.0145 C6H6OS- 1 126.0145 0.04
  139.0099 C6H5NOS- 1 139.0097 1.06
  152.0302 C8H8OS- 1 152.0301 0.73
  154.0331 C7H8NOS- 1 154.0332 -0.56
  173.0754 C7H13N2OS- 1 173.0754 0.12
  180.0488 C9H10NOS- 1 180.0489 -0.11
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.0142 28105.3 25
  73.0118 34498.3 30
  96.9993 27078.6 24
  100.0228 97905.2 87
  110.0196 43709.2 39
  111.0148 93506.6 83
  112.0227 1114320.9 999
  120.0456 46002.9 41
  126.0145 544980.7 488
  139.0099 13729.9 12
  152.0302 126799.2 113
  154.0331 176923.5 158
  173.0754 151891.5 136
  180.0488 40032.3 35
//
