ACCESSION: MSBNK-Eawag-EQ00323603
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-413
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$SPLASH: splash10-014i-8900000000-ec42abb93db8c3d1f9ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.17
  70.0652 C4H8N+ 1 70.0651 0.77
  72.0443 C3H6NO+ 1 72.0444 -0.77
  73.0758 C3H9N2+ 1 73.076 -2.79
  74.0601 C3H8NO+ 1 74.06 0.14
  82.065 C5H8N+ 1 82.0651 -1.17
  100.0215 C4H6NS+ 1 100.0215 -0.35
  101.0709 C4H9N2O+ 1 101.0709 -0.16
  112.0217 C5H6NS+ 1 112.0215 1.56
  114.0372 C5H8NS+ 1 114.0372 -0.09
  124.0757 C7H10NO+ 1 124.0757 -0.29
  126.0913 C7H12NO+ 1 126.0913 0
  140.0166 C6H6NOS+ 1 140.0165 0.69
  141.1022 C7H13N2O+ 1 141.1022 -0.33
  143.1177 C7H15N2O+ 1 143.1179 -0.99
  152.1073 C9H14NO+ 2 152.107 2.08
  158.0269 C6H8NO2S+ 1 158.027 -0.75
  164.0526 C9H10NS+ 1 164.0528 -1.22
  171.0588 C7H11N2OS+ 1 171.0587 0.96
  173.0746 C7H13N2OS+ 1 173.0743 1.53
  181.0793 C9H13N2S+ 1 181.0794 -0.48
  207.0586 C10H11N2OS+ 1 207.0587 -0.23
  254.1322 C12H20N3OS+ 1 254.1322 0.12
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  68.0495 22731364 999
  70.0652 950549.1 41
  72.0443 1493341 65
  73.0758 443206 19
  74.0601 298275.4 13
  82.065 328401.2 14
  100.0215 2797078.2 122
  101.0709 2112375 92
  112.0217 1209323.2 53
  114.0372 9255863 406
  124.0757 681279.4 29
  126.0913 1611057.2 70
  140.0166 401315.1 17
  141.1022 4846223.5 212
  143.1177 1531006.9 67
  152.1073 291322.8 12
  158.0269 273843.8 12
  164.0526 1626465.5 71
  171.0588 839840.2 36
  173.0746 1004088.8 44
  181.0793 749299.7 32
  207.0586 1099058.5 48
  254.1322 354942.9 15
//
