ACCESSION: MSBNK-Eawag-EQ362004
RECORD_TITLE: Sarafloxacin; LC-ESI-QFT; MS2; CE: 60; 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 3620
CH$NAME: Sarafloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H17F2N3O3
CH$EXACT_MASS: 385.12380
CH$SMILES: C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
CH$LINK: CAS
98105-99-8
CH$LINK: PUBCHEM
CID:56208
CH$LINK: INCHIKEY
XBHBWNFJWIASRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
50727
CH$LINK: COMPTOX
DTXSID8048494
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1311
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$SPLASH: splash10-0002-0192000000-88be2a87a02807977dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.07
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 -0.08
71.0728 C4H9N+ 1 71.073 -2.12
83.0603 C4H7N2+ 1 83.0604 -1.14
84.0682 C4H8N2+ 1 84.0682 -0.35
85.0759 C4H9N2+ 1 85.076 -1.82
103.0541 C8H7+ 2 103.0542 -0.84
109.0449 C7H6F+ 2 109.0448 0.51
110.0401 C6H5FN+ 1 110.0401 0.06
115.0543 C9H7+ 2 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 0.25
121.0449 C8H6F+ 2 121.0448 0.54
122.0401 C7H5FN+ 1 122.0401 0.13
123.024 C7H4FO+ 2 123.0241 -0.56
124.0558 C7H7FN+ 1 124.0557 1.1
128.0496 C9H6N+ 1 128.0495 0.82
129.0447 C8H5N2+ 1 129.0447 -0.27
130.0651 C9H8N+ 1 130.0651 0.19
131.0606 C8H7N2+ 1 131.0604 1.34
133.0448 C9H6F+ 2 133.0448 0.19
134.0401 C8H5FN+ 1 134.0401 -0.03
134.06 C8H8NO+ 1 134.06 -0.3
135.0478 C8H6FN+ 1 135.0479 -0.36
136.0557 C8H7FN+ 1 136.0557 0.34
137.0635 C8H8FN+ 1 137.0635 -0.06
138.0349 C7H5FNO+ 1 138.035 -0.64
138.0713 C8H9FN+ 1 138.0714 -0.46
142.0651 C10H8N+ 1 142.0651 -0.39
143.0601 C9H7N2+ 1 143.0604 -1.71
144.0444 C9H6NO+ 1 144.0444 0.28
144.0556 C8H6N3+ 1 144.0556 -0.37
144.0807 C10H10N+ 1 144.0808 -0.8
146.0401 C9H5FN+ 1 146.0401 0.18
147.0239 C4H3F2N3O+ 2 147.0239 0.14
148.0557 C9H7FN+ 1 148.0557 0.11
149.051 C8H6FN2+ 1 149.051 0.52
150.0349 C8H5FNO+ 1 150.035 -0.79
150.0716 C9H9FN+ 1 150.0714 1.44
151.0664 C8H8FN2+ 1 151.0666 -1.08
152.0507 C8H7FNO+ 1 152.0506 0.73
154.0659 C11H8N+ 2 154.0651 4.83
155.0604 C10H7N2+ 1 155.0604 0.03
156.0444 C10H6NO+ 1 156.0444 0.13
156.0682 C10H8N2+ 1 156.0682 0.07
157.0758 C10H9N2+ 1 157.076 -1.3
158.0401 C10H5FN+ 1 158.0401 0.1
158.0599 C10H8NO+ 1 158.06 -0.57
158.0838 C10H10N2+ 1 158.0838 -0.44
159.0551 C9H7N2O+ 1 159.0553 -0.88
159.0917 C10H11N2+ 1 159.0917 0.22
160.0432 C9H5FN2+ 1 160.0431 0.58
160.0556 C10H7FN+ 1 160.0557 -0.96
161.0512 C9H6FN2+ 1 161.051 1.29
161.0638 C10H8FN+ 1 161.0635 1.56
162.0351 C9H5FNO+ 1 162.035 0.69
162.0456 C8H5FN3+ 2 162.0462 -3.65
162.0717 C10H9FN+ 1 162.0714 2.01
163.0665 C9H8FN2+ 1 163.0666 -0.45
164.0507 C9H7FNO+ 1 164.0506 0.44
169.0761 C11H9N2+ 1 169.076 0.45
170.0714 C10H8N3+ 1 170.0713 0.86
171.0917 C11H11N2+ 1 171.0917 0.21
173.0509 C10H6FN2+ 1 173.051 -0.25
174.0349 C10H5FNO+ 1 174.035 -0.68
174.0589 C10H7FN2+ 1 174.0588 0.7
175.0667 C10H8FN2+ 1 175.0666 0.78
176.0507 C10H7FNO+ 1 176.0506 0.35
177.046 C9H6FN2O+ 1 177.0459 0.75
178.0659 C13H8N+ 2 178.0651 4.52
179.0618 C9H8FN2O+ 2 179.0615 1.47
180.0455 C9H7FNO2+ 1 180.0455 0.09
181.0762 C12H9N2+ 1 181.076 0.91
182.0837 C12H10N2+ 1 182.0838 -0.66
183.0544 C11H7N2O+ 1 183.0553 -4.64
184.0557 C12H7FN+ 1 184.0557 0.2
184.0631 C11H8N2O+ 1 184.0631 -0.19
185.051 C11H6FN2+ 1 185.051 0.47
186.0351 C11H5FNO+ 1 186.035 0.71
186.0589 C11H7FN2+ 1 186.0588 0.66
186.0714 C12H9FN+ 1 186.0714 0.09
188.0507 C11H7FNO+ 1 188.0506 0.43
188.0746 C11H9FN2+ 1 188.0744 0.97
189.0823 C11H10FN2+ 1 189.0823 0.14
190.0652 C14H8N+ 1 190.0651 0.18
191.0616 C10H8FN2O+ 1 191.0615 0.54
191.0978 C11H12FN2+ 1 191.0979 -0.28
194.0611 C10H9FNO2+ 1 194.0612 -0.58
195.0563 C9H8FN2O2+ 1 195.0564 -0.73
196.0871 C12H10N3+ 2 196.0869 1
198.0724 C10H10F2NO+ 1 198.0725 -0.34
201.0514 C13H7F2+ 1 201.051 1.87
201.0659 C11H9N2O2+ 1 201.0659 -0.02
203.0615 C11H8FN2O+ 1 203.0615 -0.04
204.0455 C11H7FNO2+ 1 204.0455 -0.31
204.0696 C8H10F2N2O2+ 2 204.0705 -4.44
204.0808 C15H10N+ 1 204.0808 0.31
205.0769 C11H10FN2O+ 2 205.0772 -1.4
207.0568 C7H9F2N2O3+ 2 207.0576 -3.89
208.0556 C14H7FN+ 1 208.0557 -0.55
209.0636 C14H8FN+ 2 209.0635 0.58
210.0715 C14H9FN+ 2 210.0714 0.5
211.0792 C14H10FN+ 1 211.0792 0.05
216.0621 C13H8F2N+ 1 216.0619 0.64
219.0566 C11H8FN2O2+ 2 219.0564 0.86
221.0722 C11H10FN2O2+ 2 221.0721 0.49
222.0714 C15H9FN+ 1 222.0714 0.12
223.0666 C14H8FN2+ 1 223.0666 -0.01
224.0747 C14H9FN2+ 2 224.0744 1.3
224.087 C15H11FN+ 1 224.087 0.07
225.0821 C14H10FN2+ 1 225.0823 -0.64
226.0461 C14H6F2N+ 1 226.0463 -0.67
226.0659 C14H9FNO+ 2 226.0663 -1.81
227.054 C14H7F2N+ 1 227.0541 -0.56
228.0621 C14H8F2N+ 1 228.0619 0.65
229.0698 C14H9F2N+ 1 229.0698 0.1
230.0775 C14H10F2N+ 1 230.0776 -0.49
231.0491 C13H7F2NO+ 1 231.049 0.25
231.0728 C13H9F2N2+ 1 231.0728 -0.18
231.0921 C16H11N2+ 2 231.0917 1.62
234.0715 C16H9FN+ 2 234.0714 0.45
235.0668 C15H8FN2+ 2 235.0666 0.63
235.0794 C16H10FN+ 2 235.0792 0.73
236.0509 C15H7FNO+ 2 236.0506 1.07
236.0744 C15H9FN2+ 2 236.0744 -0.08
236.0869 C16H11FN+ 1 236.087 -0.27
237.0586 C15H8FNO+ 2 237.0584 0.62
237.0824 C15H10FN2+ 2 237.0823 0.45
238.0664 C15H9FNO+ 2 238.0663 0.64
239.0536 C15H7F2N+ 1 239.0541 -2.33
239.0741 C15H10FNO+ 3 239.0741 -0.01
239.0977 C15H12FN2+ 1 239.0979 -0.93
240.0619 C15H8F2N+ 1 240.0619 -0.09
240.0815 C15H11FNO+ 2 240.0819 -1.79
241.0568 C14H7F2N2+ 1 241.0572 -1.41
241.0698 C15H9F2N+ 1 241.0698 0.05
242.0652 C14H8F2N2+ 1 242.065 0.68
242.0773 C15H10F2N+ 1 242.0776 -1.17
243.0731 C14H9F2N2+ 1 243.0728 1.06
244.0805 C14H10F2N2+ 1 244.0807 -0.6
245.0648 C14H9F2NO+ 1 245.0647 0.4
246.0965 C14H12F2N2+ 1 246.0963 0.87
248.0739 C16H9FN2+ 1 248.0744 -1.93
248.0866 C17H11FN+ 1 248.087 -1.51
249.07 C20H9+ 4 249.0699 0.66
249.0821 C16H10FN2+ 1 249.0823 -0.73
250.0901 C16H11FN2+ 2 250.0901 0.25
251.0738 C16H10FNO+ 2 251.0741 -0.97
251.0859 C20H11+ 4 251.0855 1.37
251.0979 C16H12FN2+ 2 251.0979 -0.01
252.0693 C15H9FN2O+ 3 252.0693 -0.37
252.0819 C16H11FNO+ 3 252.0819 -0.23
252.0936 C20H12+ 4 252.0934 1.14
252.1058 C16H13FN2+ 2 252.1057 0.25
253.0688 C16H9F2N+ 1 253.0698 -3.94
253.0792 C12H11F2N2O2+ 1 253.0783 3.4
253.0894 C16H12FNO+ 2 253.0897 -1.16
254.0645 C15H8F2N2+ 1 254.065 -1.95
254.0779 C16H10F2N+ 1 254.0776 1.21
255.0729 C15H9F2N2+ 1 255.0728 0.39
256.057 C15H8F2NO+ 2 256.0568 0.48
256.079 C12H12F2NO3+ 1 256.078 4.04
257.0648 C15H9F2NO+ 1 257.0647 0.58
258.0725 C15H10F2NO+ 2 258.0725 0.17
259.0436 C14H7F2NO2+ 2 259.0439 -1.22
259.0675 C14H9F2N2O+ 2 259.0677 -0.91
259.0867 C17H11N2O+ 2 259.0866 0.47
260.0744 C17H9FN2+ 2 260.0744 0.05
261.0825 C17H10FN2+ 2 261.0823 0.95
262.0656 C20H8N+ 2 262.0651 1.81
262.0775 C16H9FN3+ 2 262.0775 -0.01
262.0905 C17H11FN2+ 2 262.0901 1.61
263.0616 C16H8FN2O+ 3 263.0615 0.43
263.0853 C16H10FN3+ 2 263.0853 -0.18
263.0981 C17H12FN2+ 2 263.0979 0.75
264.0933 C16H11FN3+ 3 264.0932 0.6
264.1058 C17H13FN2+ 2 264.1057 0.39
265.0771 C16H10FN2O+ 3 265.0772 -0.1
265.1007 C16H12FN3+ 1 265.101 -1.04
265.114 C17H14FN2+ 2 265.1136 1.61
266.1092 C16H13FN3+ 3 266.1088 1.46
267.0726 C16H9F2N2+ 1 267.0728 -0.87
267.0929 C16H12FN2O+ 3 267.0928 0.5
268.0572 C16H8F2NO+ 1 268.0568 1.28
268.0805 C16H10F2N2+ 1 268.0807 -0.43
269.0656 C16H9F2NO+ 1 269.0647 3.41
269.0885 C16H11F2N2+ 1 269.0885 -0.04
270.0725 C16H10F2NO+ 2 270.0725 -0.03
270.0964 C16H12F2N2+ 1 270.0963 0.27
271.0671 C15H9F2N2O+ 2 271.0677 -2.31
271.0804 C16H11F2NO+ 2 271.0803 0.47
272.0754 C15H10F2N2O+ 2 272.0756 -0.77
272.0883 C16H12F2NO+ 2 272.0881 0.67
272.1173 C18H14N3+ 1 272.1182 -3.43
273.0835 C15H11F2N2O+ 2 273.0834 0.2
274.0901 C18H11FN2+ 2 274.0901 0.19
275.0846 C17H10FN3+ 1 275.0853 -2.72
275.0983 C18H12FN2+ 2 275.0979 1.3
276.0933 C17H11FN3+ 3 276.0932 0.68
277.0786 C14H11F2N2O2+ 1 277.0783 0.97
277.1011 C17H12FN3+ 3 277.101 0.34
278.0727 C16H9FN3O+ 3 278.0724 1.09
278.0855 C17H11FN2O+ 2 278.085 1.86
278.1082 C17H13FN3+ 1 278.1088 -2.13
279.0929 C17H12FN2O+ 3 279.0928 0.47
280.1241 C17H15FN3+ 1 280.1245 -1.29
281.0885 C17H11F2N2+ 1 281.0885 0.17
282.0723 C17H10F2NO+ 2 282.0725 -0.7
282.0968 C17H12F2N2+ 1 282.0963 1.89
283.0678 C16H9F2N2O+ 2 283.0677 0.26
283.104 C17H13F2N2+ 1 283.1041 -0.43
284.0525 C16H8F2NO2+ 1 284.0518 2.6
284.0755 C16H10F2N2O+ 2 284.0756 -0.21
285.0835 C16H11F2N2O+ 2 285.0834 0.19
286.091 C16H12F2N2O+ 2 286.0912 -0.6
287.0388 C15H7F2NO3+ 2 287.0389 -0.28
289.0545 C15H9F2NO3+ 2 289.0545 0.1
290.072 C17H9FN3O+ 2 290.0724 -1.5
290.109 C18H13FN3+ 3 290.1088 0.68
291.0798 C17H10FN3O+ 2 291.0802 -1.41
291.0929 C18H12FN2O+ 2 291.0928 0.35
291.1168 C18H14FN3+ 3 291.1166 0.46
292.0881 C14H12F2N3O2+ 4 292.0892 -3.7
292.1244 C18H15FN3+ 3 292.1245 -0.32
293.0725 C17H10FN2O2+ 2 293.0721 1.36
293.0957 C17H12FN3O+ 3 293.0959 -0.76
293.109 C18H14FN2O+ 2 293.1085 1.85
294.1037 C17H13FN3O+ 4 294.1037 0.05
296.076 C17H10F2N2O+ 1 296.0756 1.55
297.0836 C17H11F2N2O+ 2 297.0834 0.59
298.0548 C16H8F2N2O2+ 2 298.0548 0.05
298.0913 C17H12F2N2O+ 2 298.0912 0.43
299.0991 C20H12FN2+ 2 299.0979 4.1
302.0629 C16H10F2NO3+ 1 302.0623 1.97
302.1088 C19H13FN3+ 2 302.1088 0.03
304.0876 C18H11FN3O+ 1 304.0881 -1.6
304.1246 C19H15FN3+ 2 304.1245 0.39
305.0732 C15H11F2N2O3+ 2 305.0732 -0.05
305.0947 C18H12FN3O+ 1 305.0959 -4.04
305.1105 C16H15F2N2O2+ 1 305.1096 3.01
306.1038 C18H13FN3O+ 3 306.1037 0.24
307.1112 C18H14FN3O+ 2 307.1115 -0.98
309.0837 C18H11F2N2O+ 1 309.0834 1.02
310.1154 C18H14F2N3+ 2 310.115 1.26
311.063 C20H8FN2O+ 2 311.0615 4.67
311.099 C18H13F2N2O+ 1 311.099 -0.12
312.0934 C17H12F2N3O+ 2 312.0943 -2.9
312.1306 C18H16F2N3+ 2 312.1307 -0.26
316.0662 C16H10F2N2O3+ 1 316.0654 2.56
318.0674 C18H9FN3O2+ 3 318.0673 0.25
318.1042 C19H13FN3O+ 2 318.1037 1.46
319.1117 C19H14FN3O+ 2 319.1115 0.46
320.0831 C18H11FN3O2+ 3 320.083 0.28
320.1193 C19H15FN3O+ 2 320.1194 -0.05
322.1351 C19H17FN3O+ 2 322.135 0.35
323.0821 C18H12FN2O3+ 1 323.0826 -1.6
324.1307 C19H16F2N3+ 1 324.1307 0
325.0789 C18H11F2N2O2+ 1 325.0783 1.78
329.0734 C17H11F2N2O3+ 2 329.0732 0.56
338.0935 C18H13FN3O3+ 1 338.0935 -0.11
340.09 C20H14F2O3+ 2 340.0906 -1.62
340.1259 C19H16F2N3O+ 1 340.1256 0.78
342.1413 C19H18F2N3O+ 1 342.1412 0.1
343.0892 C18H13F2N2O3+ 1 343.0889 0.89
348.1143 C20H15FN3O2+ 2 348.1143 0.17
352.1089 C19H15FN3O3+ 1 352.1092 -0.78
366.125 C20H17FN3O3+ 1 366.1248 0.31
368.1206 C20H16F2N3O2+ 1 368.1205 0.16
386.1311 C20H18F2N3O3+ 1 386.1311 0.14
PK$NUM_PEAK: 276
PK$PEAK: m/z int. rel.int.
56.0495 810416.7 42
58.0651 327313.3 17
68.0495 161249.7 8
70.0651 972743 50
71.0728 66050.5 3
83.0603 109136 5
84.0682 26803.1 1
85.0759 44595.7 2
103.0541 40027.9 2
109.0449 351535.6 18
110.0401 153208.2 7
115.0543 82564.9 4
116.0495 161344.2 8
117.0573 166952.2 8
121.0449 224071.9 11
122.0401 127266 6
123.024 93380 4
124.0558 23699.9 1
128.0496 290732.8 15
129.0447 27419.5 1
130.0651 248589.6 12
131.0606 83981.4 4
133.0448 177389 9
134.0401 293525.8 15
134.06 179750 9
135.0478 221521.9 11
136.0557 502643.1 26
137.0635 53995.5 2
138.0349 126153.9 6
138.0713 26180.5 1
142.0651 54003.7 2
143.0601 68716.2 3
144.0444 24201.6 1
144.0556 77497 4
144.0807 25601.4 1
146.0401 82666 4
147.0239 46027.5 2
148.0557 1154305.6 60
149.051 63753.7 3
150.0349 84705.2 4
150.0716 90399 4
151.0664 52823.5 2
152.0507 146161.8 7
154.0659 43194.5 2
155.0604 670172.7 34
156.0444 212861 11
156.0682 57168.5 2
157.0758 78400.1 4
158.0401 102218.1 5
158.0599 20182.8 1
158.0838 82225.2 4
159.0551 23818.7 1
159.0917 78476.9 4
160.0432 62200.9 3
160.0556 86954.8 4
161.0512 168052.5 8
161.0638 26363.7 1
162.0351 258829.1 13
162.0456 22513.9 1
162.0717 86804.2 4
163.0665 45813.3 2
164.0507 209888.7 10
169.0761 194260.7 10
170.0714 91691.7 4
171.0917 1236849 64
173.0509 120199.4 6
174.0349 26535.7 1
174.0589 514201.3 26
175.0667 526168.9 27
176.0507 239205 12
177.046 56363.2 2
178.0659 19794.4 1
179.0618 79873.5 4
180.0455 597931.2 31
181.0762 24467.9 1
182.0837 66287.7 3
183.0544 80756.5 4
183.0618 208767.9844 10
184.0557 41059.3 2
184.0631 85688.1 4
185.051 157649.7 8
186.0351 26600.9 1
186.0589 108683.2 5
186.0714 44578 2
188.0507 45979 2
188.0746 26062.9 1
189.0823 2011844.5 105
190.0652 99374.8 5
191.0616 105998.6 5
191.0978 129033.9 6
194.0611 61341.3 3
195.0563 42642.6 2
196.0871 23894.1 1
198.0724 19720.4 1
201.0514 157649.9 8
201.0659 430524.3 22
203.0615 871045.4 45
204.0455 44564.3 2
204.0696 51526.8 2
204.0808 89098.5 4
205.0769 54934.5 2
207.0568 25029.5 1
208.0556 104449.6 5
209.0636 563248.3 29
210.0715 473801.8 24
211.0792 111504.6 5
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//
