ACCESSION: MSBNK-Eawag-EQ362003
RECORD_TITLE: Sarafloxacin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.7 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$SPLASH: splash10-000b-0098000000-96ca0f6085a81c7621e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.25
68.0494 C4H6N+ 1 68.0495 -1.85
70.0651 C4H8N+ 1 70.0651 -0.37
71.0728 C4H9N+ 1 71.073 -2.26
85.0758 C4H9N2+ 1 85.076 -2.41
136.0558 C8H7FN+ 1 136.0557 0.78
148.0556 C9H7FN+ 1 148.0557 -0.7
155.0603 C10H7N2+ 1 155.0604 -0.42
159.0918 C10H11N2+ 1 159.0917 0.85
164.0504 C9H7FNO+ 1 164.0506 -1.33
171.0919 C11H11N2+ 1 171.0917 1.32
175.0667 C10H8FN2+ 1 175.0666 0.27
189.0823 C11H10FN2+ 1 189.0823 0.04
201.0662 C11H9N2O2+ 2 201.0659 1.92
203.0614 C11H8FN2O+ 1 203.0615 -0.43
210.0714 C14H9FN+ 1 210.0714 0.17
221.0721 C11H10FN2O2+ 1 221.0721 0.13
224.0873 C15H11FN+ 2 224.087 1.28
229.0696 C14H9F2N+ 1 229.0698 -0.73
237.0826 C15H10FN2+ 2 237.0823 1.3
238.0661 C15H9FNO+ 2 238.0663 -0.58
239.074 C15H10FNO+ 2 239.0741 -0.35
242.0777 C15H10F2N+ 1 242.0776 0.49
243.073 C14H9F2N2+ 1 243.0728 0.9
244.0812 C14H10F2N2+ 1 244.0807 2.23
250.0901 C16H11FN2+ 2 250.0901 -0.03
251.0979 C16H12FN2+ 2 251.0979 -0.01
252.0817 C16H11FNO+ 2 252.0819 -0.75
255.0728 C15H9F2N2+ 1 255.0728 -0.08
256.0565 C15H8F2NO+ 2 256.0568 -1.39
257.0647 C15H9F2NO+ 2 257.0647 0.23
258.0724 C15H10F2NO+ 2 258.0725 -0.41
261.0824 C17H10FN2+ 2 261.0823 0.49
263.0977 C17H12FN2+ 1 263.0979 -0.77
264.093 C16H11FN3+ 2 264.0932 -0.65
265.0771 C16H10FN2O+ 3 265.0772 -0.22
265.1011 C16H12FN3+ 3 265.101 0.58
265.1137 C17H14FN2+ 2 265.1136 0.55
267.0931 C16H12FN2O+ 2 267.0928 0.98
268.0812 C16H10F2N2+ 1 268.0807 1.95
269.0649 C16H9F2NO+ 1 269.0647 1
269.0878 C16H11F2N2+ 1 269.0885 -2.64
270.0964 C16H12F2N2+ 1 270.0963 0.27
271.068 C15H9F2N2O+ 1 271.0677 0.83
271.0804 C16H11F2NO+ 2 271.0803 0.36
271.1032 C16H13F2N2+ 1 271.1041 -3.58
272.0755 C15H10F2N2O+ 2 272.0756 -0.22
272.0887 C16H12F2NO+ 1 272.0881 2.14
273.0833 C15H11F2N2O+ 2 273.0834 -0.35
278.085 C17H11FN2O+ 3 278.085 -0.12
278.1086 C17H13FN3+ 2 278.1088 -0.69
279.0929 C17H12FN2O+ 3 279.0928 0.37
280.0881 C16H11FN3O+ 4 280.0881 0.01
281.0885 C17H11F2N2+ 1 281.0885 0.07
282.0724 C17H10F2NO+ 2 282.0725 -0.48
283.0676 C16H9F2N2O+ 2 283.0677 -0.41
284.0758 C16H10F2N2O+ 2 284.0756 0.88
285.0835 C16H11F2N2O+ 2 285.0834 0.19
286.0914 C16H12F2N2O+ 2 286.0912 0.56
289.0549 C15H9F2NO3+ 1 289.0545 1.24
291.0933 C18H12FN2O+ 2 291.0928 1.62
291.117 C18H14FN3+ 3 291.1166 1.38
292.0883 C14H12F2N3O2+ 4 292.0892 -3.28
292.1244 C18H15FN3+ 3 292.1245 -0.21
293.0955 C17H12FN3O+ 2 293.0959 -1.27
293.1084 C18H14FN2O+ 2 293.1085 -0.23
294.1038 C17H13FN3O+ 4 294.1037 0.25
297.0834 C17H11F2N2O+ 2 297.0834 0.15
298.091 C17H12F2N2O+ 2 298.0912 -0.71
299.099 C20H12FN2+ 2 299.0979 3.8
304.125 C16H16F2N3O+ 2 304.1256 -1.79
305.1092 C16H15F2N2O2+ 2 305.1096 -1.48
306.1033 C18H13FN3O+ 1 306.1037 -1.36
307.1114 C18H14FN3O+ 3 307.1115 -0.3
311.062 C20H8FN2O+ 2 311.0615 1.42
311.0989 C18H13F2N2O+ 1 311.099 -0.4
312.0948 C17H12F2N3O+ 2 312.0943 1.71
312.1306 C18H16F2N3+ 2 312.1307 -0.26
313.102 C17H13F2N3O+ 3 313.1021 -0.38
320.0831 C18H11FN3O2+ 3 320.083 0.28
320.1192 C19H15FN3O+ 2 320.1194 -0.52
321.128 C16H17F2N3O2+ 2 321.1283 -1.17
322.1351 C19H17FN3O+ 2 322.135 0.17
324.1305 C19H16F2N3+ 1 324.1307 -0.65
325.079 C18H11F2N2O2+ 1 325.0783 2
325.1151 C19H15F2N2O+ 1 325.1147 1.21
338.0933 C18H13FN3O3+ 1 338.0935 -0.64
340.0907 C20H14F2O3+ 2 340.0906 0.55
340.1257 C19H16F2N3O+ 1 340.1256 0.43
342.1413 C19H18F2N3O+ 1 342.1412 0.19
343.089 C18H13F2N2O3+ 1 343.0889 0.28
348.1143 C20H15FN3O2+ 2 348.1143 0
366.125 C20H17FN3O3+ 1 366.1248 0.39
368.1206 C20H16F2N3O2+ 1 368.1205 0.25
386.1311 C20H18F2N3O3+ 1 386.1311 -0.01
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
56.0495 373328.4 8
58.0651 293082.2 7
68.0494 46581.8 1
70.0651 1381078.8 33
71.0728 70472.8 1
85.0758 58507.9 1
136.0558 94068.1 2
148.0556 53057.6 1
155.0603 65291.1 1
159.0918 71789.3 1
164.0504 55605.4 1
171.0919 101074.6 2
175.0667 69113.8 1
189.0823 181225.2 4
201.0662 87653.3 2
203.0614 198117.4 4
210.0714 57531.2 1
221.0721 86652 2
224.0873 61449.6 1
229.0696 69961.3 1
237.0826 68577.8 1
238.0661 282735 6
239.074 51949.5 1
242.0777 98517.5 2
243.073 127963.8 3
244.0812 82117.7 1
250.0901 45998.8 1
251.0979 142748.2 3
252.0817 63101 1
255.0728 73293.9 1
256.0565 309356.6 7
257.0647 576237.3 13
258.0724 444558.7 10
261.0824 62273.3 1
263.0977 46789.7 1
264.093 62103.9 1
265.0771 64027.8 1
265.1011 55233.9 1
265.1137 45904.7 1
267.0931 635518.1 15
268.0812 53284.1 1
269.0649 52828.5 1
269.0878 108325.1 2
270.0964 300677.7 7
271.068 59969 1
271.0804 616994.1 14
271.1032 132758.5 3
272.0755 955743.9 22
272.0887 147967.3 3
273.0833 1018553.6 24
278.085 68769.4 1
278.1086 70539.1 1
279.0929 1589820.6 38
280.0881 349499.5 8
281.0885 1309817.8 31
282.0724 119712 2
283.0676 278983.8 6
284.0758 184717.5 4
285.0835 5680166.5 135
286.0914 349093.5 8
289.0549 210951.4 5
291.0933 70697.5 1
291.117 70948.2 1
292.0883 633224.5 15
292.1244 684467.5 16
293.0955 1187700.6 28
293.1084 140756 3
294.1038 1322720 31
297.0834 704817.9 16
298.091 46229.9 1
299.099 41753900 999
304.125 76111.7 1
305.1092 104867.8 2
306.1033 202265.3 4
307.1114 298007.2 7
311.062 69645.3 1
311.0989 368010.7 8
312.0948 96299.7 2
312.1306 259338.8 6
313.102 72900.9 1
320.0831 417696.2 9
320.1192 714062.4 17
321.128 117077.8 2
322.1351 5398483 129
324.1305 130113.8 3
325.079 285545.4 6
325.1151 329204.7 7
338.0933 369057.5 8
340.0907 49600 1
340.1257 866687.5 20
342.1413 5331815.5 127
343.089 379263.6 9
348.1143 2925438 69
366.125 3355316.8 80
368.1206 15329517 366
386.1311 25485790 609
//
