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MassBank Record: MSBNK-Athens_Univ-AU104601

Cefalexin; LC-ESI-QTOF; MS2; CE: Ramp 22.6-33.8 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU104601
RECORD_TITLE: Cefalexin; LC-ESI-QTOF; MS2; CE: Ramp 22.6-33.8 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1046

CH$NAME: Cefalexin
CH$NAME: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O4S
CH$EXACT_MASS: 347.094
CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
CH$LINK: CAS 15686-71-2
CH$LINK: KEGG C06895
CH$LINK: PUBCHEM CID:27447
CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
CH$LINK: CHEMSPIDER 25541
CH$LINK: COMPTOX DTXSID9022780

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.6-33.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1289
MS$FOCUSED_ION: PRECURSOR_M/Z 348.1013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-0ab9-0900000000-e1976a2fc84f1a3ef783
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0543 CH6N3+ 1 60.0556 -21.71
  68.0489 C4H6N+ 1 68.0495 -8.61
  106.0663 C7H8N+ 3 106.0651 11.17
  114.0015 C4H4NOS+ 4 114.0008 5.69
  118.039 C6H4N3+ 5 118.04 -8.33
  118.0653 C8H8N+ 5 118.0651 1.82
  121.0117 CH3N3O4+ 4 121.0118 -1.21
  134.059 H12N3O3S+ 5 134.0594 -2.75
  140.0169 C6H6NOS+ 5 140.0165 2.78
  140.035 C6H6NO3+ 4 140.0342 5.36
  146.0596 CH12N3O3S+ 5 146.0594 1.31
  150.0378 C8H8NS+ 5 150.0372 3.75
  158.0278 C6H8NO2S+ 4 158.027 4.77
  159.0305 CH9N3O4S+ 5 159.0308 -1.94
  160.0232 C9H6NS+ 5 160.0215 10.46
  162.0383 C9H8NS+ 5 162.0372 6.5
  164.0536 C9H10NS+ 5 164.0528 4.29
  174.0556 C10H8NO2+ 5 174.055 3.48
  175.0587 C5H9N3O4+ 6 175.0588 -0.27
  178.0316 C9H8NOS+ 7 178.0321 -2.98
  186.0477 C15H6+ 7 186.0464 7.14
  190.0312 C10H8NOS+ 7 190.0321 -4.85
  191.0408 C10H9NOS+ 7 191.0399 4.63
  192.0481 C10H10NOS+ 7 192.0478 1.76
  193.0521 C13H7NO+ 6 193.0522 -0.55
  242.0668 C13H10N2O3+ 9 242.0686 -7.57
  257.0884 C15H15NOS+ 8 257.0869 5.77
  303.0782 C15H15N2O3S+ 3 303.0798 -5.34
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  60.0543 456 27
  68.0489 1116 66
  106.0663 1952 116
  114.0015 952 56
  118.039 412 24
  118.0653 1364 81
  121.0117 352 21
  134.059 412 24
  140.0169 1128 67
  140.035 828 49
  146.0596 1080 64
  150.0378 1004 59
  158.0278 16744 999
  159.0305 1124 67
  160.0232 796 47
  162.0383 376 22
  164.0536 1000 59
  174.0556 9404 561
  175.0587 1568 93
  178.0316 1080 64
  186.0477 740 44
  190.0312 384 22
  191.0408 1112 66
  192.0481 3216 191
  193.0521 432 25
  242.0668 316 18
  257.0884 336 20
  303.0782 308 18
//

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