ACCESSION: MSBNK-Eawag-EQ00323652
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-411
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$SPLASH: splash10-0fmj-0910000000-9a6b956a2fef7aff513e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0195 C6H6S- 1 110.0196 -0.4
  111.0151 C5H5NS- 1 111.0148 2.43
  112.0225 C5H6NS- 1 112.0226 -1.08
  120.0455 C7H6NO- 1 120.0455 -0.12
  126.0145 C6H6OS- 1 126.0145 0.04
  127.0223 C6H7OS- 1 127.0223 0.16
  137.061 C8H9O2- 1 137.0608 1.14
  152.0302 C8H8OS- 1 152.0301 0.33
  153.0251 C7H7NOS- 1 153.0254 -1.76
  153.0384 C8H9OS- 2 153.038 2.61
  154.0332 C7H8NOS- 1 154.0332 -0.27
  170.0408 C8H10O2S- 1 170.0407 0.32
  173.0755 C7H13N2OS- 1 173.0754 0.29
  197.0517 C9H11NO2S- 1 197.0516 0.34
  198.0595 C9H12NO2S- 1 198.0594 0.5
  251.1226 C13H19N2OS- 1 251.1224 0.78
  252.1178 C12H18N3OS- 2 252.1176 0.6
  267.1175 C13H19N2O2S- 1 267.1173 0.87
  277.1561 C15H21N2O3- 1 277.1558 1.32
  293.133 C15H21N2O2S- 1 293.1329 0.2
  311.1439 C15H23N2O3S- 1 311.1435 1.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  110.0195 54554.6 70
  111.0151 31146.9 40
  112.0225 148082 190
  120.0455 64478.3 83
  126.0145 640889.5 826
  127.0223 351784 453
  137.061 32015 41
  152.0302 354730.6 457
  153.0251 35150.1 45
  153.0384 92649.4 119
  154.0332 774708.2 999
  170.0408 670398.4 864
  173.0755 624478.4 805
  197.0517 506924.6 653
  198.0595 716659.1 924
  251.1226 41777.3 53
  252.1178 66083.9 85
  267.1175 244194.8 314
  277.1561 30975.9 39
  293.133 338565.8 436
  311.1439 34157.5 44
//
