ACCESSION: MSBNK-Eawag-EQ306955
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 75; 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 3069

CH$NAME: Cefaclor
CH$NAME: CEFACLOR
CH$NAME: (6R,7R)-7-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄ClN₃O₄S
CH$EXACT_MASS: 367.03935
CH$SMILES: O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
CH$IUPAC: InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
CH$LINK: CAS 53994-73-3
CH$LINK: CHEBI 3478
CH$LINK: KEGG C06877
CH$LINK: PUBCHEM CID:51039
CH$LINK: INCHIKEY QYIYFLOTGYLRGG-GPCCPHFNSA-N
CH$LINK: CHEMSPIDER 46260
CH$LINK: COMPTOX DTXSID3022748

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.0657
MS$FOCUSED_ION: PRECURSOR_M/Z 366.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-0abc-7900000000-98306dadbeccb72e1ba8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.96
  57.9756 CNS- 1 57.9757 -0.92
  58.996 C2H3S- 1 58.9961 -1.44
  65.0145 C3HN2- 1 65.0145 0.28
  65.9985 C3NO- 1 65.9985 -0.72
  67.0302 C3H3N2- 1 67.0302 0.27
  70.9835 C2HNS- 1 70.9835 0.02
  72.0091 C2H2NO2- 1 72.0091 0.53
  74.007 C2H4NS- 1 74.007 0.09
  81.9758 C3NS- 1 81.9757 0.93
  83.9915 C3H2NS- 1 83.9913 1.5
  84.009 C3H2NO2- 1 84.0091 -1.45
  86.007 C3H4NS- 1 86.007 0.07
  86.9909 C3H3OS- 1 86.991 -0.68
  89.0145 C5HN2- 1 89.0145 0.32
  90.0221 C5H2N2- 1 90.0223 -2.18
  91.0302 C5H3N2- 1 91.0302 0.31
  93.0458 C5H5N2- 1 93.0458 -0.02
  96.9992 C4H3NS- 1 96.9992 0.63
  98.007 C4H4NS- 1 98.007 0.06
  99.9863 C3H2NOS- 2 99.9863 0.42
  101.0395 C8H5- 1 101.0397 -1.32
  105.0458 C6H5N2- 1 105.0458 0.17
  106.0172 C5H2N2O- 2 106.0173 -0.2
  107.9912 C5H2NS- 1 107.9913 -0.96
  108.0092 C5H2NO2- 2 108.0091 1.28
  108.9992 C5H3NS- 1 108.9992 0.65
  110.007 C5H4NS- 1 110.007 -0.03
  111.0199 C4H3N2O2- 1 111.02 -1.09
  111.9864 C4H2NOS- 2 111.9863 1.44
  116.0506 C8H6N- 1 116.0506 0.41
  117.0345 C8H5O- 2 117.0346 -1.1
  119.0251 C6H3N2O- 2 119.0251 0.12
  121.0407 C6H5N2O- 2 121.0407 -0.55
  123.0023 C5H3N2S- 1 123.0022 0.63
  124.01 C5H4N2S- 1 124.0101 -0.22
  124.9943 C5H3NOS- 2 124.9941 1.41
  125.018 C5H5N2S- 1 125.0179 0.62
  126.0019 C5H4NOS- 2 126.0019 -0.3
  135.0022 C6H3N2S- 1 135.0022 -0.02
  135.9863 C6H2NOS- 2 135.9863 0.16
  136.9941 C6H3NOS- 2 136.9941 0.19
  143.0016 C5H4ClN2O- 2 143.0018 -1.29
  146.0119 C7H2N2O2- 2 146.0122 -1.62
  150.9971 C6H3N2OS- 2 150.9972 -0.51
  152.0051 C6H4N2OS- 2 152.005 0.64
  153.0126 C6H5N2OS- 2 153.0128 -1.16
  155.0615 C10H7N2- 2 155.0615 0.44
  156.0694 C10H8N2- 1 156.0693 0.4
  171.0563 C10H7N2O- 3 171.0564 -0.8
  172.0404 C10H6NO2- 3 172.0404 -0.13
  173.0482 C10H7NO2- 3 173.0482 -0.27
  178.992 C7H3N2O2S- 2 178.9921 -0.57
  187.0515 C10H7N2O2- 2 187.0513 0.96
  189.0492 C10H9N2S- 1 189.0492 -0.12
  200.059 C11H8N2O2- 2 200.0591 -0.68
  225.0496 C13H9N2S- 1 225.0492 1.59
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.9804 20650.1 537
  57.9756 34453.3 896
  58.996 1084.5 28
  65.0145 7280 189
  65.9985 8459.8 220
  67.0302 4146.2 107
  70.9835 4629.9 120
  72.0091 1461 38
  74.007 1132.2 29
  81.9758 3803.2 98
  83.9915 5012.2 130
  84.009 1125.1 29
  86.007 3497.4 90
  86.9909 875.1 22
  89.0145 3002.4 78
  90.0221 891.9 23
  91.0302 14945 388
  93.0458 38404.2 999
  96.9992 16549.9 430
  98.007 12883.2 335
  99.9863 1239.1 32
  101.0395 1654.9 43
  105.0458 1003 26
  106.0172 1034.2 26
  107.9912 1604 41
  108.0092 898.1 23
  108.9992 4769.5 124
  110.007 11853.6 308
  111.0199 1054.9 27
  111.9864 6047.7 157
  116.0506 18560.4 482
  117.0345 1616.1 42
  119.0251 7669.3 199
  121.0407 1132.2 29
  123.0023 19921.8 518
  124.01 30764.3 800
  124.9943 6868.5 178
  125.018 5252.2 136
  126.0019 3249.8 84
  135.0022 4509.6 117
  135.9863 14524.2 377
  136.9941 1625.5 42
  143.0016 1437 37
  146.0119 781.9 20
  150.9971 20660.5 537
  152.0051 7463.2 194
  153.0126 4198.3 109
  155.0615 5503.2 143
  156.0694 9546.2 248
  171.0563 1374.9 35
  172.0404 3271.6 85
  173.0482 12946.9 336
  178.992 1069.1 27
  187.0515 6201 161
  189.0492 874.7 22
  200.059 6722.1 174
  225.0496 857.4 22
//