ACCESSION: MSBNK-Eawag-EQ320652
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3206

CH$NAME: Nafcillin
CH$NAME: (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₂N₂O₅S
CH$EXACT_MASS: 414.12494
CH$SMILES: CCOC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2C=C1
CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
CH$LINK: CAS 147-52-4
CH$LINK: CHEBI 7447
CH$LINK: KEGG C07250
CH$LINK: PUBCHEM CID:8982
CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-JTDSTZFVSA-N
CH$LINK: CHEMSPIDER 8634
CH$LINK: COMPTOX DTXSID8023343

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 413.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 413.1177
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 1.9.6

PK$SPLASH: splash10-006x-0090000000-517308aedcbe6210d46e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0117 C2H5S- 1 61.0117 -0.24
  72.9991 C2H3NS- 1 72.9992 -0.67
  74.007 C2H4NS- 1 74.007 -0.19
  99.9862 C3H2NOS- 1 99.9863 -0.38
  102.0382 C4H8NS- 1 102.0383 -0.92
  128.0174 C5H6NOS- 1 128.0176 -0.92
  143.0501 C2H11N2O3S- 2 143.0496 3.8
  146.0282 C5H8NO2S- 1 146.0281 0.32
  168.0453 C11H6NO- 1 168.0455 -0.94
  170.0521 C7H10N2OS- 1 170.0519 1.1
  182.061 C12H8NO- 2 182.0611 -0.7
  186.0559 C11H8NO2- 2 186.0561 -0.6
  210.056 C13H8NO2- 2 210.0561 -0.44
  215.041 C12H9NOS- 1 215.041 -0.02
  226.0333 C13H8NOS- 1 226.0332 0.27
  243.0359 C13H9NO2S- 1 243.0359 -0.2
  244.0439 C13H10NO2S- 1 244.0438 0.56
  272.0751 C15H14NO2S- 1 272.0751 0.25
  369.1286 C20H21N2O3S- 1 369.1278 2.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.0117 84061.7 1
  72.9991 3188535 66
  74.007 93520 1
  99.9862 965351.1 20
  102.0382 103184.4 2
  128.0174 90878.2 1
  143.0501 1516859.2 31
  146.0282 74775.6 1
  168.0453 71212.2 1
  170.0521 86406.5 1
  182.061 6026424 125
  186.0559 347249.4 7
  210.056 477464.9 9
  215.041 112462.6 2
  226.0333 11850464 247
  243.0359 47791528 999
  244.0439 955966.2 19
  272.0751 37928412 792
  369.1286 80293.1 1
//