ACCESSION: MSBNK-Eawag-EQ00323651
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-411
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$SPLASH: splash10-02t9-0595000000-1a6024b1ed731c1e88dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0224 C6H7OS- 1 127.0223 0.82
  153.0387 C8H9OS- 2 153.038 4.71
  154.0332 C7H8NOS- 1 154.0332 0.23
  170.0405 C8H10O2S- 1 170.0407 -0.93
  171.0482 C8H11O2S- 1 171.0485 -2
  173.0755 C7H13N2OS- 1 173.0754 0.38
  197.0517 C9H11NO2S- 1 197.0516 0.27
  198.0595 C9H12NO2S- 1 198.0594 0.42
  251.1225 C13H19N2OS- 1 251.1224 0.72
  252.1179 C12H18N3OS- 2 252.1176 1.09
  267.1175 C13H19N2O2S- 1 267.1173 0.75
  277.1559 C15H21N2O3- 1 277.1558 0.66
  293.1331 C15H21N2O2S- 1 293.1329 0.51
  311.1436 C15H23N2O3S- 1 311.1435 0.4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  127.0224 181739.5 103
  153.0387 19341.4 11
  154.0332 106168.4 60
  170.0405 116676.5 66
  171.0482 83968.6 48
  173.0755 191094.6 109
  197.0517 265753.6 151
  198.0595 601644.5 344
  251.1225 100457.1 57
  252.1179 54653.4 31
  267.1175 1746905 999
  277.1559 33282.8 19
  293.1331 624494.3 357
  311.1436 1574370.9 900
//
