ACCESSION: MSBNK-Eawag-EQ435603
RECORD_TITLE: Anabaenopeptin A; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2020.02.03
AUTHORS: E. Janssen [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4356
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Anabaenopeptin A
CH$NAME: 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C44H57N7O10
CH$EXACT_MASS: 843.4167
CH$SMILES: CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
CH$IUPAC: InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)
CH$LINK: CAS
161897-73-0
CH$LINK: INCHIKEY
JWVKNHDSRADFFA-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: RESOLUTION 17500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.249 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844
MS$FOCUSED_ION: PRECURSOR_M/Z 844.424
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.99.1
PK$SPLASH: splash10-001i-9631000000-df5ec695b6cd8da1e62d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.09
72.0807 C4H10N+ 1 72.0808 -0.89
84.0807 C5H10N+ 1 84.0808 -0.39
86.06 C4H8NO+ 1 86.06 -0.86
91.0543 C7H7+ 1 91.0542 0.51
98.0962 C6H12N+ 1 98.0964 -2.11
101.1073 C5H13N2+ 1 101.1073 -0.69
103.0543 C8H7+ 1 103.0542 0.79
105.0699 C8H9+ 1 105.0699 0.35
107.0491 C7H7O+ 1 107.0491 -0.6
112.0756 C6H10NO+ 1 112.0757 -0.73
112.112 C7H14N+ 1 112.1121 -1.02
114.0549 C5H8NO2+ 1 114.055 -0.35
117.1019 C5H13N2O+ 1 117.1022 -2.7
120.0807 C8H10N+ 1 120.0808 -0.93
121.0647 C8H9O+ 1 121.0648 -0.98
123.044 C7H7O2+ 1 123.0441 -0.83
127.0865 C6H11N2O+ 1 127.0866 -1.02
129.1021 C6H13N2O+ 1 129.1022 -1.15
130.0863 C6H12NO2+ 1 130.0863 0.39
133.0649 C9H9O+ 1 133.0648 0.49
136.0754 C8H10NO+ 1 136.0757 -1.78
138.1281 C9H16N+ 1 138.1277 2.61
139.0864 C7H11N2O+ 1 139.0866 -1.66
140.0705 C7H10NO2+ 1 140.0706 -1.1
146.0599 C9H8NO+ 1 146.06 -1.12
146.0961 C10H12N+ 1 146.0964 -1.91
147.1126 C6H15N2O2+ 1 147.1128 -1.34
148.0749 C7H8N4+ 1 148.0743 3.94
150.091 C9H12NO+ 1 150.0913 -2.16
155.0814 C7H11N2O2+ 1 155.0815 -0.44
162.0549 C9H8NO2+ 1 162.055 -0.34
165.0545 C9H9O3+ 1 165.0546 -0.62
168.1021 C9H14NO2+ 1 168.1019 1.3
169.1332 C9H17N2O+ 1 169.1335 -1.83
173.092 C7H13N2O3+ 1 173.0921 -0.35
174.1277 C12H16N+ 1 174.1277 -0.11
176.1069 C11H14NO+ 1 176.107 -0.7
181.0971 C9H13N2O2+ 1 181.0972 -0.51
182.081 C9H12NO3+ 1 182.0812 -0.91
183.1489 C10H19N2O+ 1 183.1492 -1.57
186.1279 C13H16N+ 1 186.1277 1.07
190.1228 C12H16NO+ 1 190.1226 0.92
204.1389 C13H18NO+ 1 204.1383 2.78
205.1339 C12H17N2O+ 1 205.1335 1.83
209.1292 C11H17N2O2+ 1 209.1285 3.63
210.1604 C11H20N3O+ 2 210.1601 1.65
226.1555 C11H20N3O2+ 2 226.155 1.99
228.1718 C13H24O3+ 2 228.172 -1.05
231.1499 H21N7O7+ 3 231.1497 1.01
233.1288 C13H17N2O2+ 1 233.1285 1.43
236.1394 C12H18N3O2+ 1 236.1394 0.35
238.1238 C2H18N6O7+ 3 238.1231 2.69
243.114 C2H19N4O9+ 3 243.1147 -2.63
249.123 C13H17N2O3+ 2 249.1234 -1.45
249.1606 H23N7O8+ 3 249.1603 1.44
252.1398 C5H22N3O8+ 2 252.1401 -1.37
252.1718 C15H24O3+ 3 252.172 -0.74
257.1291 CH19N7O8+ 3 257.129 0.42
257.1657 C2H23N7O7+ 3 257.1653 1.34
258.1437 C9H18N6O3+ 2 258.1435 0.62
261.16 CH23N7O8+ 2 261.1603 -0.95
263.14 H21N7O9+ 3 263.1395 1.96
265.1562 C2H25N4O10+ 3 265.1565 -1.2
268.135 C5H22N3O9+ 2 268.1351 -0.2
272.1623 C14H24O5+ 3 272.1618 1.71
274.157 C3H24N5O9+ 3 274.1569 0.41
277.1562 C3H25N4O10+ 3 277.1565 -1.2
280.1671 C16H24O4+ 3 280.1669 0.78
284.1406 C18H20O3+ 3 284.1407 -0.27
285.1981 C6H29N4O8+ 2 285.198 0.53
290.1516 C3H24N5O10+ 3 290.1518 -0.75
292.1336 C5H20N6O8+ 3 292.1337 -0.39
294.1832 C3H28N5O10+ 3 294.1831 0.29
297.1939 C2H29N6O10+ 3 297.194 -0.16
308.1644 C20H22NO2+ 3 308.1645 -0.28
311.21 C3H31N6O10+ 3 311.2096 1.16
318.1475 C19H18N4O+ 4 318.1475 0.07
320.1632 C19H20N4O+ 4 320.1632 0.09
328.2047 C9H32N2O10+ 4 328.2051 -1.34
336.1582 C19H20N4O2+ 4 336.1581 0.49
347.2478 C24H31N2+ 3 347.2482 -1.19
356.2009 C25H26NO+ 3 356.2009 0.02
358.2168 C11H30N6O7+ 4 358.217 -0.67
370.2176 C12H30N6O7+ 3 370.217 1.62
373.2277 C25H29N2O+ 4 373.2274 0.57
374.2117 C11H30N6O8+ 4 374.212 -0.63
387.2443 C14H35N4O8+ 3 387.2449 -1.62
389.222 C25H29N2O2+ 3 389.2224 -1.01
399.2472 C18H33N5O5+ 3 399.2476 -1.02
403.2401 C14H35N4O9+ 4 403.2399 0.73
405.2176 C11H31N7O9+ 4 405.2178 -0.39
412.2279 C14H32N6O8+ 3 412.2276 0.77
444.2658 C30H36O3+ 4 444.2659 -0.15
455.2373 C20H33N5O7+ 4 455.2374 -0.37
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
70.0651 11108.8 3
72.0807 115898.3 41
84.0807 2778730.8 999
86.06 641877.6 230
91.0543 9394.3 3
98.0962 8196.5 2
101.1073 10393.9 3
103.0543 6185.2 2
105.0699 14099.4 5
107.0491 203644.5 73
112.0756 19780.2 7
112.112 39714.9 14
114.0549 432977.6 155
117.1019 6011.9 2
120.0807 570172.5 204
121.0647 16159.4 5
123.044 8813 3
127.0865 17418.5 6
129.1021 228716.2 82
130.0863 22151.5 7
133.0649 23166.4 8
136.0754 134399.9 48
138.1281 7397.2 2
139.0864 15514 5
140.0705 28673.6 10
146.0599 12937.5 4
146.0961 46978.9 16
147.1126 19796.6 7
148.0749 11010.3 3
150.091 210782.6 75
155.0814 54573.5 19
162.0549 10543.8 3
165.0545 39054.9 14
168.1021 9927.5 3
169.1332 34576.6 12
173.092 99141 35
174.1277 95172.4 34
176.1069 56145.6 20
181.0971 13491.9 4
182.081 29116.3 10
183.1489 39923.1 14
186.1279 8432.3 3
190.1228 83230 29
204.1389 16397.3 5
205.1339 188772.3 67
209.1292 38986.3 14
210.1604 14411.1 5
226.1555 318941.2 114
228.1718 8864.4 3
231.1499 141025.8 50
233.1288 61892.8 22
236.1394 28810.9 10
238.1238 49046.3 17
243.114 11817.1 4
249.123 6938.8 2
249.1606 76211.9 27
252.1398 28587 10
252.1718 85541.2 30
257.1291 29720.6 10
257.1657 14420.7 5
258.1437 41260.4 14
261.16 6174.7 2
263.14 14202.8 5
265.1562 14306.5 5
268.135 18708.3 6
272.1623 29986.2 10
274.157 54711.5 19
277.1562 8143.8 2
280.1671 5912.7 2
284.1406 13496.2 4
285.1981 10548.7 3
290.1516 21034.4 7
292.1336 7251.1 2
294.1832 23392.5 8
297.1939 77759.6 27
308.1644 12843.9 4
311.21 38809.1 13
318.1475 28293.6 10
320.1632 301660.8 108
328.2047 67974.4 24
336.1582 16324.3 5
347.2478 43096.9 15
356.2009 9613.4 3
358.2168 19591.2 7
370.2176 15959.4 5
373.2277 133936.8 48
374.2117 11027.4 3
387.2443 20114.4 7
389.222 10686.7 3
399.2472 27530.5 9
403.2401 43771.8 15
405.2176 39820.4 14
412.2279 34359.9 12
444.2658 11137.9 4
455.2373 16015.9 5
//
