ACCESSION: MSBNK-Eawag-EQ306956
RECORD_TITLE: Cefaclor; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0abc-9700000000-f4a33b4825c13beb1024
PK$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
  63.9625 O2S- 1 63.9624 1.11
  65.0145 C3HN2- 1 65.0145 -0.95
  65.9985 C3NO- 1 65.9985 -0.72
  67.0301 C3H3N2- 1 67.0302 -0.92
  70.9834 C2HNS- 1 70.9835 -1.53
  74.0071 C2H4NS- 1 74.007 1.84
  81.9757 C3NS- 1 81.9757 -0.04
  83.9914 C3H2NS- 1 83.9913 0.19
  86.0069 C3H4NS- 1 86.007 -0.62
  89.0145 C5HN2- 1 89.0145 -0.58
  91.0302 C5H3N2- 1 91.0302 -0.24
  93.0458 C5H5N2- 1 93.0458 -0.02
  95.9913 C4H2NS- 1 95.9913 -0.77
  96.9992 C4H3NS- 1 96.9992 0.74
  98.007 C4H4NS- 1 98.007 0.17
  101.0398 C8H5- 1 101.0397 0.95
  107.9913 C5H2NS- 1 107.9913 -0.31
  108.9991 C5H3NS- 1 108.9992 -0.63
  110.0072 C5H4NS- 1 110.007 1.69
  111.9863 C4H2NOS- 2 111.9863 0.02
  116.0507 C8H6N- 1 116.0506 1.01
  117.0348 C8H5O- 2 117.0346 1.47
  118.0412 C6H4N3- 1 118.0411 0.67
  119.0251 C6H3N2O- 2 119.0251 0.03
  123.0023 C5H3N2S- 1 123.0022 0.38
  124.0101 C5H4N2S- 1 124.0101 -0.06
  124.994 C5H3NOS- 2 124.9941 -0.67
  125.018 C5H5N2S- 1 125.0179 1.02
  126.002 C5H4NOS- 2 126.0019 0.41
  135.0023 C6H3N2S- 1 135.0022 0.13
  135.9861 C6H2NOS- 2 135.9863 -1.02
  147.0202 C7H3N2O2- 2 147.02 1.49
  150.9972 C6H3N2OS- 2 150.9972 0.48
  152.005 C6H4N2OS- 2 152.005 -0.02
  153.0123 C6H5N2OS- 1 153.0128 -3.19
  155.0615 C10H7N2- 2 155.0615 0.05
  156.0693 C10H8N2- 1 156.0693 0.02
  172.0406 C10H6NO2- 2 172.0404 1.38
  173.0479 C10H7NO2- 3 173.0482 -1.66
  178.9921 C7H3N2O2S- 2 178.9921 0.27
  181.078 C12H9N2- 1 181.0771 4.74
  200.059 C11H8N2O2- 2 200.0591 -0.88
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.9804 24382.7 802
  57.9756 30369.8 999
  63.9625 605 19
  65.0145 7467.4 245
  65.9985 8669.9 285
  67.0301 1327.2 43
  70.9834 5307.4 174
  74.0071 676.2 22
  81.9757 8133.7 267
  83.9914 1681 55
  86.0069 2012.8 66
  89.0145 6123.4 201
  91.0302 14973.2 492
  93.0458 22692.5 746
  95.9913 714.6 23
  96.9992 17775.1 584
  98.007 6075 199
  101.0398 1403.9 46
  107.9913 3333.6 109
  108.9991 1683.5 55
  110.0072 7489.2 246
  111.9863 4782.4 157
  116.0507 16745.9 550
  117.0348 900.9 29
  118.0412 649.2 21
  119.0251 4072.1 133
  123.0023 15708.8 516
  124.0101 18474 607
  124.994 6312.4 207
  125.018 1475.9 48
  126.002 1414.7 46
  135.0023 3635 119
  135.9861 8319.7 273
  147.0202 931.4 30
  150.9972 11277.2 370
  152.005 5273.1 173
  153.0123 1208.6 39
  155.0615 3990.2 131
  156.0693 1605.5 52
  172.0406 933 30
  173.0479 1256.4 41
  178.9921 3085.1 101
  181.078 757.4 24
  200.059 1345.7 44
//