ACCESSION: MSBNK-Eawag-EQ320653
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00dl-8390000000-c3d759b208856f69cc83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9757 CNS- 1 57.9757 -0.41
60.9754 CHOS- 1 60.9754 0.34
61.0117 C2H5S- 1 61.0117 -0.9
70.9835 C2HNS- 1 70.9835 0.16
71.9914 C2H2NS- 1 71.9913 0.51
72.9992 C2H3NS- 1 72.9992 0.84
73.9831 C2H2OS- 1 73.9832 -1
74.0071 C2H4NS- 1 74.007 0.76
99.9862 C3H2NOS- 1 99.9863 -0.18
102.0382 C4H8NS- 1 102.0383 -1.41
143.0502 C2H11N2O3S- 2 143.0496 4.08
166.0662 C12H8N- 2 166.0662 -0.08
168.0455 C11H6NO- 2 168.0455 0.19
170.0378 C11H6O2- 1 170.0373 2.89
170.0519 C7H10N2OS- 1 170.0519 -0.01
182.061 C12H8NO- 2 182.0611 -0.59
183.0688 C12H9NO- 2 183.069 -0.89
186.0559 C11H8NO2- 2 186.0561 -0.6
192.0453 C13H6NO- 2 192.0455 -0.82
194.0611 C13H8NO- 2 194.0611 -0.4
198.0381 C12H8NS- 1 198.0383 -1.08
198.0564 C12H8NO2- 2 198.0561 1.61
199.0223 C12H7OS- 1 199.0223 0.15
200.0302 C12H8OS- 1 200.0301 0.58
209.048 C13H7NO2- 2 209.0482 -1.04
210.056 C13H8NO2- 2 210.0561 -0.34
214.0333 C12H8NOS- 1 214.0332 0.33
215.041 C12H9NOS- 1 215.041 -0.2
225.0253 C13H7NOS- 1 225.0254 -0.28
226.0332 C13H8NOS- 1 226.0332 0.14
243.0359 C13H9NO2S- 1 243.0359 -0.16
244.0436 C13H10NO2S- 1 244.0438 -0.71
272.075 C15H14NO2S- 1 272.0751 -0.2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.9757 328994.5 8
60.9754 121706.4 3
61.0117 154981.5 3
70.9835 147583.8 3
71.9914 90295.3 2
72.9992 39835296 999
73.9831 131294 3
74.0071 880018.2 22
99.9862 3878743 97
102.0382 69883.9 1
143.0502 4914082.5 123
166.0662 350721.5 8
168.0455 705632.2 17
170.0378 79106.5 1
170.0519 106043.6 2
182.061 6910299.5 173
183.0688 233111.3 5
186.0559 2898891.2 72
192.0453 134003.1 3
194.0611 290429.3 7
198.0381 223900.1 5
198.0564 76220.4 1
199.0223 257941.4 6
200.0302 144013.4 3
209.048 192215.3 4
210.056 1904846 47
214.0333 69457.3 1
215.041 436489 10
225.0253 283057.4 7
226.0332 11731523 294
243.0359 33544850 841
244.0436 318702.1 7
272.075 1595535.5 40
//
