ACCESSION: MSBNK-Eawag-EQ320602
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 415.1318
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1322
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$SPLASH: splash10-0002-0910000000-04c58a908553834f1db1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 2 115.0542 -4.84
  128.0528 C6H10NS+ 1 128.0528 -0.29
  157.0649 C11H9O+ 2 157.0648 0.63
  160.0426 C6H10NO2S+ 1 160.0427 -0.47
  169.0648 C12H9O+ 2 169.0648 -0.07
  171.044 C3H11N2O4S+ 2 171.0434 3.48
  173.0965 C12H13O+ 1 173.0961 2.48
  181.0648 C13H9O+ 2 181.0648 -0.17
  182.0599 C12H8NO+ 2 182.06 -0.77
  199.0753 C13H11O2+ 2 199.0754 -0.38
  210.0788 C13H10N2O+ 2 210.0788 -0.02
  210.0899 C12H10N4+ 2 210.09 -0.7
  211.0985 C14H13NO+ 1 211.0992 -3.1
  227.0576 C13H9NO3+ 1 227.0577 -0.46
  228.0653 C13H10NO3+ 1 228.0655 -0.74
  238.0859 C15H12NO2+ 2 238.0863 -1.41
  239.1179 C15H15N2O+ 2 239.1179 0.13
  256.0968 C15H14NO3+ 1 256.0968 -0.19
  283.1075 C16H15N2O3+ 1 283.1077 -0.74
  371.1416 C20H23N2O3S+ 1 371.1424 -2.1
  415.1322 C21H23N2O5S+ 1 415.1322 0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0537 626904.8 2
  128.0528 376148.4 1
  157.0649 1103955.2 3
  160.0426 1003498.2 3
  169.0648 1358257.2 4
  171.044 30636972 106
  173.0965 386580.2 1
  181.0648 17655192 61
  182.0599 829132.8 2
  199.0753 286915840 999
  210.0788 473021.9 1
  210.0899 396659.6 1
  211.0985 757583.3 2
  227.0576 647320.9 2
  228.0653 1309970.5 4
  238.0859 705668 2
  239.1179 6605685 23
  256.0968 33398214 116
  283.1075 485455.7 1
  371.1416 298459.4 1
  415.1322 464103.1 1
//