ACCESSION: MSBNK-Eawag-EQ366403
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3664
CH$NAME: Danofloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-7-(5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20FN3O3
CH$EXACT_MASS: 357.14887
CH$SMILES: CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
CH$LINK: CAS
112398-08-0
CH$LINK: PUBCHEM
CID:71335
CH$LINK: INCHIKEY
QMLVECGLEOSESV-RYUDHWBXSA-N
CH$LINK: CHEMSPIDER
64439
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843
MS$FOCUSED_ION: PRECURSOR_M/Z 358.1561
MS$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: splash10-0a4i-2029000000-e30f4609ded4febcb04f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.07
67.0542 C5H7+ 2 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 0.06
70.0651 C4H8N+ 1 70.0651 0.06
79.0542 C6H7+ 2 79.0542 0.04
80.0495 C5H6N+ 1 80.0495 0.18
81.0573 C5H7N+ 1 81.0573 0.36
82.0651 C5H8N+ 1 82.0651 0.17
83.0729 C5H9N+ 1 83.073 -0.13
84.0808 C5H10N+ 1 84.0808 0.29
94.0652 C6H8N+ 1 94.0651 0.58
96.0808 C6H10N+ 1 96.0808 0.25
97.076 C5H9N2+ 1 97.076 0.16
97.0887 C6H11N+ 1 97.0886 1.02
178.0539 C9H7FN2O+ 1 178.0537 0.94
187.0667 C11H8FN2+ 1 187.0666 0.63
189.0825 C11H10FN2+ 1 189.0823 1.41
196.0633 C12H8N2O+ 2 196.0631 0.95
202.0663 C12H9FNO+ 1 202.0663 0.25
203.0618 C11H8FN2O+ 1 203.0615 1.54
204.0695 C11H9FN2O+ 1 204.0693 0.77
204.0819 C12H11FNO+ 1 204.0819 -0.14
214.0901 C13H11FN2+ 1 214.0901 0.01
215.0617 C12H8FN2O+ 1 215.0615 0.94
215.0981 C13H12FN2+ 1 215.0979 1.1
216.0696 C12H9FN2O+ 1 216.0693 1.38
217.0773 C12H10FN2O+ 1 217.0772 0.7
218.0489 C11H7FN2O2+ 1 218.0486 1.16
218.0853 C12H11FN2O+ 1 218.085 1.27
219.093 C12H12FN2O+ 1 219.0928 0.6
227.0985 C14H12FN2+ 1 227.0979 2.85
229.0774 C13H10FN2O+ 1 229.0772 0.84
229.1139 C14H14FN2+ 1 229.1136 1.3
231.093 C13H12FN2O+ 1 231.0928 0.75
233.1082 C13H14FN2O+ 2 233.1085 -1.28
236.0591 C11H9FN2O3+ 2 236.0592 -0.35
237.1025 C15H13N2O+ 2 237.1022 0.89
241.0772 C14H10FN2O+ 2 241.0772 0.22
242.0852 C14H11FN2O+ 1 242.085 0.69
243.0931 C14H12FN2O+ 1 243.0928 1.04
245.1087 C14H14FN2O+ 1 245.1085 0.87
251.1181 C16H15N2O+ 2 251.1179 0.84
252.1136 C15H14N3O+ 3 252.1131 1.67
253.1212 C15H15N3O+ 3 253.121 0.97
254.0487 C14H7FN2O2+ 2 254.0486 0.37
255.0565 C14H8FN2O2+ 2 255.0564 0.42
256.0641 C14H9FN2O2+ 2 256.0643 -0.42
257.1085 C15H14FN2O+ 2 257.1085 0.2
263.0827 C13H12FN2O3+ 2 263.0826 0.16
263.1182 C17H15N2O+ 2 263.1179 0.99
269.1091 C16H14FN2O+ 1 269.1085 2.46
271.1242 C16H16FN2O+ 2 271.1241 0.23
273.0668 C14H10FN2O3+ 2 273.067 -0.65
273.1268 C15H16FN3O+ 2 273.1272 -1.51
275.0826 C14H12FN2O3+ 2 275.0826 -0.17
277.0984 C14H14FN2O3+ 2 277.0983 0.52
279.1004 C16H13N3O2+ 3 279.1002 0.51
281.1085 C17H14FN2O+ 1 281.1085 0.19
283.1243 C17H16FN2O+ 1 283.1241 0.68
285.1401 C17H18FN2O+ 1 285.1398 1.24
289.0978 C15H14FN2O3+ 2 289.0983 -1.72
294.1601 C18H20N3O+ 2 294.1601 0.04
298.1348 C17H17FN3O+ 1 298.135 -0.79
301.0987 C16H14FN2O3+ 2 301.0983 1.17
312.1503 C18H19FN3O+ 1 312.1507 -1.05
314.1665 C18H21FN3O+ 1 314.1663 0.65
315.1138 C17H16FN2O3+ 1 315.1139 -0.5
338.1504 C19H20N3O3+ 1 338.1499 1.57
340.1454 C19H19FN3O2+ 1 340.1456 -0.65
344.1409 C18H19FN3O3+ 1 344.1405 1.29
358.1562 C19H21FN3O3+ 1 358.1561 0.23
359.1596 C17H21N5O4+ 1 359.1588 2.18
360.1596 C18H21FN4O3+ 1 360.1592 1.19
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
58.0651 2431.4 1
67.0542 6297 3
68.0495 21271.1 10
70.0651 48763.3 23
79.0542 17606.2 8
80.0495 4454.1 2
81.0573 16377.7 7
82.0651 159424.1 76
83.0729 28718 13
84.0808 17490 8
94.0652 53336.7 25
96.0808 212413.7 101
97.076 2390.9 1
97.0887 5623 2
178.0539 3927.1 1
187.0667 2319 1
189.0825 2638.7 1
196.0633 2084.6 1
202.0663 6601.8 3
203.0618 7656.6 3
204.0695 2878.5 1
204.0819 2193.5 1
214.0901 3185.3 1
215.0617 19818.9 9
215.0981 2161.3 1
216.0696 9610.3 4
217.0773 5518.7 2
218.0489 14596 7
218.0853 4158.2 1
219.093 25580.5 12
227.0985 4621.3 2
229.0774 30936.7 14
229.1139 2794.1 1
231.093 33837.5 16
233.1082 2117.1 1
236.0591 5863.5 2
237.1025 14627.2 7
241.0772 4756.7 2
242.0852 14332.1 6
243.0931 3068.3 1
245.1087 61486.4 29
251.1181 2341.9 1
252.1136 2779.1 1
253.1212 10303.5 4
254.0487 5485.2 2
255.0565 49695.2 23
256.0641 4063 1
257.1085 61250.1 29
263.0827 2535.8 1
263.1182 3505.9 1
269.1091 3302.3 1
271.1242 58440.5 28
273.0668 9202.7 4
273.1268 3227.3 1
275.0826 3089.5 1
277.0984 4476.1 2
279.1004 3024.5 1
281.1085 11200.4 5
283.1243 192924.9 92
285.1401 8685.3 4
289.0978 3763.7 1
294.1601 28643.4 13
298.1348 5544 2
301.0987 4232.3 2
312.1503 4870.3 2
314.1665 41260 19
315.1138 2426.7 1
338.1504 11994.2 5
340.1454 126570.4 60
344.1409 10406.9 4
358.1562 2082343.9 999
359.1596 2802.9 1
360.1596 4411.6 2
//
