ACCESSION: MSBNK-Eawag-EQ00323653
RECORD_TITLE: Meropenem; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0wb9-0900000000-fcb4e9d07efa72695c37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.03 C4H4NO- 1 82.0298 1.6
  110.0196 C6H6S- 1 110.0196 0.43
  111.0149 C5H5NS- 1 111.0148 0.37
  112.0227 C5H6NS- 1 112.0226 0.15
  120.0456 C7H6NO- 2 120.0455 1.34
  125.0067 C6H5OS- 1 125.0067 0.29
  126.0145 C6H6OS- 1 126.0145 -0.02
  127.0224 C6H7OS- 1 127.0223 0.4
  152.0303 C8H8OS- 1 152.0301 0.93
  153.0383 C8H9OS- 1 153.038 1.91
  154.0332 C7H8NOS- 1 154.0332 -0.17
  170.0408 C8H10O2S- 1 170.0407 0.41
  173.0755 C7H13N2OS- 1 173.0754 0.38
  180.0494 C9H10NOS- 1 180.0489 3.03
  197.0517 C9H11NO2S- 1 197.0516 0.34
  198.0596 C9H12NO2S- 1 198.0594 0.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  82.03 21950.8 25
  110.0196 62939.5 72
  111.0149 91032.1 104
  112.0227 657479.6 756
  120.0456 81031.1 93
  125.0067 31963.1 36
  126.0145 868505.5 999
  127.0224 79434.5 91
  152.0303 305050.8 350
  153.0383 31454.1 36
  154.0332 692295.8 796
  170.0408 426962.3 491
  173.0755 458081.2 526
  180.0494 34425.2 39
  197.0517 96846.6 111
  198.0596 111865.2 128
//