MassBank Record: EA023211



 Norfloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023211
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 232

CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H18F1N3O3 CH$EXACT_MASS: 319.1332 CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3 CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: KEGG C06687 CH$LINK: PUBCHEM CID:4539 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4380
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 4.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 320.1415 MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f89-0195000000-596094ef32a4ddd39544 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.53 70.0652 C4H8N+ 1 70.0651 0.49 135.0477 C8H6FN+ 1 135.0479 -1.62 136.0556 C8H7FN+ 1 136.0557 -0.54 150.072 C9H9FN+ 1 150.0714 4.51 152.0748 C8H9FN2+ 1 152.0744 2.58 156.0676 C10H8N2+ 1 156.0682 -3.91 157.0757 C10H9N2+ 1 157.076 -1.94 159.092 C10H11N2+ 1 159.0917 2.11 161.051 C9H6FN2+ 1 161.051 0.54 163.0428 C9H6FNO+ 1 163.0428 0.35 163.0666 C9H8FN2+ 1 163.0666 0.17 164.0507 C9H7FNO+ 1 164.0506 0.31 165.0823 C9H10FN2+ 1 165.0823 0.22 171.0917 C11H11N2+ 1 171.0917 0.26 172.0757 C11H10NO+ 1 172.0757 -0.12 175.0666 C10H8FN2+ 1 175.0666 0.1 176.051 C10H7FNO+ 1 176.0506 2.39 176.0745 C10H9FN2+ 1 176.0744 0.13 177.0579 C10H8FNO+ 2 177.0584 -2.84 177.0823 C10H10FN2+ 1 177.0823 0.1 178.0899 C10H11FN2+ 1 178.0901 -1.11 179.0616 C9H8FN2O+ 1 179.0615 0.29 179.0734 C10H10FNO+ 2 179.0741 -3.76 179.0979 C10H12FN2+ 1 179.0979 0.15 184.0632 C11H8N2O+ 1 184.0631 0.19 185.0709 C11H9N2O+ 1 185.0709 -0.37 185.1071 C12H13N2+ 1 185.1073 -1.27 186.059 C11H7FN2+ 1 186.0588 1.03 187.0665 C11H8FN2+ 1 187.0666 -0.66 188.0506 C11H7FNO+ 1 188.0506 0.17 189.0459 C10H6FN2O+ 1 189.0459 0.28 189.0822 C11H10FN2+ 1 189.0823 -0.44 190.054 C10H7FN2O+ 1 190.0537 1.62 190.066 C11H9FNO+ 2 190.0663 -1.41 191.0615 C10H8FN2O+ 1 191.0615 0.12 191.0743 C11H10FNO+ 1 191.0741 1.13 191.0981 C11H12FN2+ 1 191.0979 1.08 192.0695 C10H9FN2O+ 1 192.0693 0.87 192.0817 C11H11FNO+ 1 192.0819 -0.88 193.0771 C10H10FN2O+ 1 193.0772 -0.56 196.087 C12H10N3+ 1 196.0869 0.54 197.0488 C9H8FNO3+ 1 197.0483 2.42 197.0709 C12H9N2O+ 1 197.0709 -0.3 197.0948 C12H11N3+ 1 197.0947 0.31 197.1075 C13H13N2+ 1 197.1073 0.64 198.0663 C11H8N3O+ 1 198.0662 0.66 198.0791 C12H10N2O+ 2 198.0788 1.95 198.1026 C12H12N3+ 1 198.1026 -0.07 199.0742 C8H10FN3O2+ 2 199.0752 -4.7 199.0863 C12H11N2O+ 1 199.0866 -1.55 200.0811 C11H10N3O+ 1 200.0818 -3.69 201.1024 C12H13N2O+ 1 201.1022 0.65 202.0532 C11H7FN2O+ 2 202.0537 -2.34 202.0904 C12H11FN2+ 1 202.0901 1.49 203.0615 C11H8FN2O+ 1 203.0615 -0.04 204.0693 C11H9FN2O+ 1 204.0693 -0.16 204.1059 C12H13FN2+ 1 204.1057 0.89 205.0772 C11H10FN2O+ 1 205.0772 0.3 206.0849 C11H11FN2O+ 1 206.085 -0.26 207.0928 C11H12FN2O+ 1 207.0928 -0.23 210.1029 C13H12N3+ 3 210.1026 1.41 211.1104 C13H13N3+ 1 211.1104 -0.18 212.0819 C12H10N3O+ 1 212.0818 0.1 212.1185 C13H14N3+ 2 212.1182 1.11 213.0896 C12H11N3O+ 1 213.0897 -0.25 213.1023 C13H13N2O+ 2 213.1022 0.47 215.098 C13H12FN2+ 1 215.0979 0.5 216.0696 C12H9FN2O+ 1 216.0693 1.01 217.0403 C11H6FN2O2+ 2 217.0408 -2.31 217.0771 C12H10FN2O+ 2 217.0772 -0.36 218.085 C12H11FN2O+ 1 218.085 0.22 219.0928 C12H12FN2O+ 1 219.0928 0.15 220.1007 C12H13FN2O+ 1 220.1006 0.22 221.0713 C11H10FN2O2+ 2 221.0721 -3.72 223.0641 C11H10FNO3+ 1 223.0639 0.84 225.0532 C12H7N3O2+ 1 225.0533 -0.52 225.1024 C14H13N2O+ 2 225.1022 0.89 225.1262 C14H15N3+ 2 225.126 0.76 226.061 C12H8N3O2+ 1 226.0611 -0.5 226.0975 C13H12N3O+ 1 226.0975 -0.17 226.134 C14H16N3+ 2 226.1339 0.65 227.1054 C13H13N3O+ 2 227.1053 0.34 227.1168 C14H15N2O+ 1 227.1179 -4.84 228.1132 C13H14N3O+ 2 228.1131 0.31 230.1093 C13H13FN3+ 2 230.1088 1.95 230.129 C13H16N3O+ 3 230.1288 0.96 231.0565 C12H8FN2O2+ 1 231.0564 0.21 232.064 C12H9FN2O2+ 2 232.0643 -1.11 233.1086 C13H14FN2O+ 1 233.1085 0.35 235.0875 C12H12FN2O2+ 2 235.0877 -0.9 238.0607 C13H8N3O2+ 1 238.0611 -1.9 239.1048 C14H13N3O+ 1 239.1053 -2.11 241.1209 C14H15N3O+ 2 241.121 -0.06 243.0574 C13H8FN2O2+ 1 243.0564 3.82 245.0725 C13H10FN2O2+ 1 245.0721 1.75 245.1089 C14H14FN2O+ 1 245.1085 1.85 246.1041 C13H13FN3O+ 2 246.1037 1.72 246.1401 C14H17FN3+ 1 246.1401 0.07 247.1111 C13H14FN3O+ 2 247.1115 -1.95 248.1195 C13H15FN3O+ 2 248.1194 0.7 249.0665 C12H10FN2O3+ 2 249.067 -2.03 252.0765 C14H10N3O2+ 1 252.0768 -0.88 253.0845 C14H11N3O2+ 2 253.0846 -0.31 254.0925 C14H12N3O2+ 3 254.0924 0.3 254.1286 C15H16N3O+ 1 254.1288 -0.55 256.1445 C12H19FN3O2+ 2 256.1456 -4.26 258.1401 C15H17FN3+ 1 258.1401 0.03 259.0878 C14H12FN2O2+ 1 259.0877 0.15 259.1247 C15H16FN2O+ 1 259.1241 2.13 263.0809 C16H11N2O2+ 1 263.0815 -2.37 272.083 C14H11FN3O2+ 2 272.083 0.22 272.1029 C14H14N3O3+ 1 272.103 -0.29 273.0912 C14H12FN3O2+ 2 273.0908 1.48 274.0986 C14H13FN3O2+ 2 274.0986 -0.04 274.1349 C15H17FN3O+ 1 274.135 -0.43 276.1507 C15H19FN3O+ 1 276.1507 -0.02 277.0985 C14H14FN2O3+ 1 277.0983 0.84 282.1236 C16H16N3O2+ 2 282.1237 -0.22 292.1091 C14H15FN3O3+ 1 292.1092 -0.23 300.1341 C16H18N3O3+ 1 300.1343 -0.39 302.13 C16H17FN3O2+ 1 302.1299 0.13 320.1403 C16H19FN3O3+ 1 320.1405 -0.58 PK$NUM_PEAK: 123 PK$PEAK: m/z int. rel.int. 56.0494 6308 1 70.0652 45360.7 11 135.0477 7694.7 1 136.0556 9881.1 2 150.072 5447.8 1 152.0748 9397 2 156.0676 7300.3 1 157.0757 8976.1 2 159.092 7256.3 1 161.051 5487.7 1 163.0428 7846.4 2 163.0666 28447.3 7 164.0507 19006.7 4 165.0823 65897.3 17 171.0917 21781.4 5 172.0757 31960.8 8 175.0666 6293.4 1 176.051 11036.2 2 176.0745 59406.4 15 177.0579 11911.5 3 177.0823 32905.8 8 178.0899 7362.7 1 179.0616 39453.9 10 179.0734 4918.9 1 179.0979 41528.6 10 184.0632 12046.2 3 185.0709 75549.1 19 185.1071 12234.9 3 186.059 7235.7 1 187.0665 35666.5 9 188.0506 9827 2 189.0459 11659.6 3 189.0822 40605.1 10 190.054 12748.6 3 190.066 34565.6 8 191.0615 84722.7 21 191.0743 26797.8 6 191.0981 18543.9 4 192.0695 38314.5 9 192.0817 20530 5 193.0771 15265.2 3 196.087 5394 1 197.0488 8835.7 2 197.0709 5541.6 1 197.0948 11215.2 2 197.1075 8356.8 2 198.0663 21891.6 5 198.0791 11967.4 3 198.1026 20318.1 5 199.0742 13930.2 3 199.0863 10931.8 2 200.0811 5457.1 1 201.1024 15268.5 3 202.0532 9905.5 2 202.0904 10506.6 2 203.0615 288621 74 204.0693 301258 77 204.1059 90695.5 23 205.0772 845697.7 218 206.0849 94799.8 24 207.0928 69873.5 18 210.1029 9478.7 2 211.1104 58229.8 15 212.0819 22629.9 5 212.1185 7457.1 1 213.0896 7957.4 2 213.1023 55388.3 14 215.098 46447.2 12 216.0696 11725.6 3 217.0403 7359.2 1 217.0771 37823.5 9 218.085 102643.2 26 219.0928 390509 101 220.1007 11633.8 3 221.0713 7430.1 1 223.0641 34174.5 8 225.0532 5954 1 225.1024 7415.7 1 225.1262 14808.8 3 226.061 11271.3 2 226.0975 116300.7 30 226.134 52132 13 227.1054 65678.1 16 227.1168 12608.2 3 228.1132 64968.4 16 230.1093 8552.7 2 230.129 13398.8 3 231.0565 1080067.8 279 232.064 4618.1 1 233.1086 1847513.6 478 235.0875 5740 1 238.0607 4826.6 1 239.1048 7638.2 1 241.1209 8023 2 243.0574 6001.8 1 245.0725 35466.1 9 245.1089 25597.1 6 246.1041 16282.2 4 246.1401 20393.2 5 247.1111 11196.4 2 248.1195 14277.1 3 249.0665 21568 5 252.0765 9735.5 2 253.0845 56902.7 14 254.0925 225492.8 58 254.1286 109289.9 28 256.1445 121391 31 258.1401 43078.2 11 259.0878 70976.5 18 259.1247 8764.5 2 263.0809 6996.1 1 272.083 15378.7 3 272.1029 46304.1 11 273.0912 22883.4 5 274.0986 219806.3 56 274.1349 114661.5 29 276.1507 170780 44 277.0985 13504.2 3 282.1236 961147.5 248 292.1091 41485.8 10 300.1341 209666.7 54 302.13 3859717 999 320.1403 1184999 306 //