ACCESSION: MSBNK-Eawag-EQ320656
RECORD_TITLE: Nafcillin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-9200000000-00cc24f858c63f2e6ac5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 0.27
57.9757 CNS- 1 57.9757 -0.23
60.9754 CHOS- 1 60.9754 0.5
61.0118 C2H5S- 1 61.0117 0.58
65.9986 C3NO- 1 65.9985 1.25
70.9836 C2HNS- 1 70.9835 0.86
71.9914 C2H2NS- 1 71.9913 0.92
72.9993 C2H3NS- 1 72.9992 1.11
74.0071 C2H4NS- 1 74.007 0.9
99.9862 C3H2NOS- 1 99.9863 -0.08
115.0554 C9H7- 1 115.0553 0.31
140.0504 C10H6N- 1 140.0506 -1.23
143.0502 C2H11N2O3S- 2 143.0496 4.29
152.0505 C11H6N- 2 152.0506 -0.35
166.0662 C12H8N- 2 166.0662 -0.32
168.0454 C11H6NO- 2 168.0455 -0.28
181.0534 C12H7NO- 2 181.0533 0.48
182.0612 C12H8NO- 2 182.0611 0.18
186.0555 C11H8NO2- 1 186.0561 -3.24
192.0455 C13H6NO- 2 192.0455 -0.14
194.061 C13H8NO- 2 194.0611 -0.86
197.0306 C12H7NS- 1 197.0305 0.41
199.0224 C12H7OS- 1 199.0223 0.71
224.0177 C13H6NOS- 1 224.0176 0.81
225.0253 C13H7NOS- 1 225.0254 -0.28
226.0334 C13H8NOS- 1 226.0332 0.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.9805 192664.6 7
57.9757 969585.4 38
60.9754 156517.4 6
61.0118 59749.5 2
65.9986 114669.4 4
70.9836 411198.5 16
71.9914 542901.9 21
72.9993 25258574 999
74.0071 987748.2 39
99.9862 846683.4 33
115.0554 663818.7 26
140.0504 32693.6 1
143.0502 5943633 235
152.0505 86330.8 3
166.0662 295162.9 11
168.0454 1165118.9 46
181.0534 29248.1 1
182.0612 126019.6 4
186.0555 118774.4 4
192.0455 105029 4
194.061 713034.2 28
197.0306 25357.1 1
199.0224 64617.7 2
224.0177 61116.9 2
225.0253 238011.1 9
226.0334 83099.4 3
//
