ACCESSION: MSBNK-Eawag-EQ435902
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 30%; 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 4359
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Anabaenopeptin NZ857
CH$NAME: 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
CH$LINK: PUBCHEM
CID:74392588
CH$LINK: INCHIKEY
HRGWILAIPXJBIB-UHFFFAOYSA-N
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.905 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 858.4396
MS$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-9353531000-d27258e07373d6d66d88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 0.07
86.06 C4H8NO+ 1 86.06 -0.6
86.0966 C5H12N+ 1 86.0964 2.23
107.0498 C7H7O+ NA 107.0491 5.82
114.0549 C5H8NO2+ 1 114.055 -0.15
120.0804 C8H10N+ 1 120.0808 -3.02
129.102 C6H13N2O+ 1 129.1022 -1.51
136.0757 C8H10NO+ 1 136.0757 -0.21
147.1125 C6H15N2O2+ 1 147.1128 -2.27
150.0912 C9H12NO+ 1 150.0913 -1.24
155.0811 C7H11N2O2+ 1 155.0815 -2.31
169.1329 C9H17N2O+ 2 169.1335 -3.81
173.092 C7H13N2O3+ 1 173.0921 -0.35
176.1071 C11H14NO+ 1 176.107 0.86
182.0811 C9H12NO3+ 1 182.0812 -0.32
190.1226 C12H16NO+ 1 190.1226 -0.04
197.1652 C11H21N2O+ 1 197.1648 1.62
199.144 C10H19N2O2+ 1 199.1441 -0.42
204.1383 C13H18NO+ 1 204.1383 0.17
205.1338 C12H17N2O+ 1 205.1335 1.31
214.1927 C13H26O2+ 1 214.1927 -0.17
218.1533 C14H20NO+ 2 218.1539 -2.86
224.176 C12H22N3O+ 2 224.1757 1.04
231.1498 H21N7O7+ 2 231.1497 0.35
233.1292 C13H17N2O2+ 2 233.1285 3.07
235.1447 C13H19N2O2+ 1 235.1441 2.65
240.1715 C14H24O3+ 3 240.172 -2.2
246.1139 C2H20N3O10+ 2 246.1143 -1.73
247.109 CH19N4O10+ 1 247.1096 -2.36
249.1242 C13H17N2O3+ 2 249.1234 3.2
249.1635 C19H21+ 3 249.1638 -1.03
250.1555 C13H20N3O2+ 2 250.155 2.16
252.1397 C5H22N3O8+ 2 252.1401 -1.68
258.1455 C11H20N3O4+ 3 258.1448 2.4
261.1611 C3H25N4O9+ 2 261.1616 -1.88
263.1401 H21N7O9+ 3 263.1395 2.3
263.1761 CH25N7O8+ 3 263.1759 0.88
268.1665 C15H24O4+ 3 268.1669 -1.43
274.1564 C17H22O3+ 2 274.1563 0.26
275.1044 C15H11N6+ 3 275.104 1.48
277.1561 C3H25N4O10+ 3 277.1565 -1.42
285.1937 C15H27NO4+ 3 285.1935 0.79
286.1786 C16H22N4O+ 3 286.1788 -0.83
291.1716 C4H27N4O10+ 4 291.1722 -2.07
292.1309 C16H20O5+ 3 292.1305 1.33
294.1823 C17H26O4+ 3 294.1826 -0.99
303.2093 C8H33NO10+ 3 303.2099 -1.81
308.1641 C20H22NO2+ 3 308.1645 -1.28
311.1413 C6H23N4O10+ 2 311.1409 1.33
311.21 C3H31N6O10+ 3 311.2096 1.26
316.2049 C8H32N2O10+ 3 316.2051 -0.84
320.1631 C19H20N4O+ 4 320.1632 -0.1
325.2264 C19H27N5+ 5 325.2261 0.84
331.2046 C22H25N3+ 4 331.2043 0.78
336.1576 C19H20N4O2+ 3 336.1581 -1.32
337.1929 C9H29N4O9+ 3 337.1929 0.12
346.2166 C24H28NO+ 3 346.2165 0.16
350.1736 C20H22N4O2+ 4 350.1737 -0.41
351.1727 C24H21N3+ 3 351.173 -0.93
353.2226 C8H31N7O8+ 4 353.2229 -0.63
361.2654 C13H37N4O7+ 4 361.2657 -0.73
362.2106 C22H26N4O+ 3 362.2101 1.45
363.2095 C13H33NO10+ 4 363.2099 -1.23
365.1901 C27H25O+ 4 365.19 0.43
376.2278 C11H32N6O8+ 3 376.2276 0.57
379.2394 C12H35N4O9+ 4 379.2399 -1.15
381.2218 C14H31N5O7+ 4 381.2218 -0.09
387.2097 C15H33NO10+ 4 387.2099 -0.58
387.2456 C14H35N4O8+ 2 387.2449 1.69
389.2606 C14H37N4O8+ 4 389.2606 -0.06
397.2272 C27H29N2O+ 4 397.2274 -0.6
401.2607 C15H37N4O8+ 4 401.2606 0.26
405.219 C13H33N4O10+ 4 405.2191 -0.31
410.213 C16H32N3O9+ 5 410.2133 -0.64
412.2298 C17H30N7O5+ 4 412.2303 -1.29
417.2562 C17H39NO10+ 5 417.2568 -1.49
431.2363 C32H31O+ 4 431.2369 -1.51
432.2669 C15H38N5O9+ 4 432.2664 1.18
433.2503 C15H37N4O10+ 4 433.2504 -0.35
437.2265 C34H29+ 4 437.2264 0.34
445.2525 C33H33O+ 5 445.2526 -0.25
446.3205 C20H42N6O5+ 4 446.3211 -1.33
449.2482 C18H35N5O8+ 4 449.248 0.39
452.2284 C23H34NO8+ 4 452.2279 1.13
455.2364 C34H31O+ 4 455.2369 -1.27
456.3039 C20H44N2O9+ 4 456.3041 -0.46
457.2876 C20H43NO10+ 5 457.2881 -1.3
458.2836 C19H42N2O10+ 5 458.2834 0.45
463.2609 C29H31N6+ 5 463.2605 0.96
465.2157 C28H27N5O2+ 4 465.2159 -0.42
472.2928 C27H40N2O5+ 4 472.2932 -0.83
474.3068 C25H40N5O4+ 4 474.3075 -1.4
483.2247 C27H33NO7+ 5 483.2252 -1
493.2792 C26H35N7O3+ 5 493.2796 -0.82
494.265 C28H36N3O5+ 4 494.2649 0.15
497.2735 C24H39N3O8+ 6 497.2732 0.73
499.3023 C26H39N6O4+ 4 499.3027 -0.85
500.2861 C26H38N5O5+ 4 500.2867 -1.29
502.3002 C23H42N4O8+ 5 502.2997 0.97
518.2975 C26H40N5O6+ 5 518.2973 0.35
519.2963 C30H39N4O4+ 5 519.2966 -0.48
522.2685 C25H38N4O8+ 5 522.2684 0.17
530.2945 C24H42N4O9+ 5 530.2946 -0.22
534.2937 C28H42N2O8+ 5 534.2936 0.18
540.2818 C28H38N5O6+ 5 540.2817 0.2
543.3286 C28H43N6O5+ 4 543.3289 -0.67
548.3238 C33H44N2O5+ 4 548.3245 -1.18
550.2946 C36H40NO4+ 6 550.2952 -1.08
564.3179 C31H42N5O5+ 4 564.318 -0.33
566.334 C31H44N5O5+ 4 566.3337 0.49
568.2751 C41H34N3+ 6 568.2747 0.73
592.3129 C32H42N5O6+ 5 592.313 -0.13
596.307 C45H40O+ 5 596.3074 -0.57
610.3224 C44H40N3+ 5 610.3217 1.13
623.3887 C31H53N5O8+ 6 623.3889 -0.32
635.3541 C33H51N2O10+ 5 635.3538 0.39
649.3706 C35H49N6O6+ 6 649.3708 -0.28
651.3874 C37H53N3O7+ 6 651.3878 -0.69
653.3651 C34H49N6O7+ 5 653.3657 -0.9
659.3549 C36H47N6O6+ 6 659.3552 -0.41
663.3474 C32H49N5O10+ 4 663.3474 -0.01
677.3684 C39H47N7O4+ 6 677.3684 -0.01
681.358 C45H43N7+ 4 681.3574 0.85
695.3767 C36H51N6O8+ 4 695.3763 0.52
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
84.0808 2146594.2 999
86.06 189906.7 88
86.0966 18341.7 8
107.0498 13840.3 6
114.0549 655076.2 304
120.0804 50058.8 23
129.102 71836.6 33
136.0757 16206.4 7
147.1125 11968.1 5
150.0912 42976.3 20
155.0811 11182 5
169.1329 17156.6 7
173.092 14672.6 6
176.1071 11135.4 5
182.0811 17704.1 8
190.1226 34607.3 16
197.1652 19007.9 8
199.144 12242.7 5
204.1383 19177.6 8
205.1338 144942.6 67
214.1927 12102.8 5
218.1533 6155.4 2
224.176 8489.3 3
231.1498 258082.8 120
233.1292 252932.6 117
235.1447 6963.4 3
240.1715 63096.1 29
246.1139 10701.2 4
247.109 12392.2 5
249.1242 112646 52
249.1635 10949.4 5
250.1555 16291.3 7
252.1397 7995.7 3
258.1455 5978.5 2
261.1611 17981.9 8
263.1401 178562.3 83
263.1761 75137.4 34
268.1665 33845.3 15
274.1564 19264.8 8
275.1044 39229.3 18
277.1561 14927.4 6
285.1937 11628.3 5
286.1786 25021.2 11
291.1716 68720.6 31
292.1309 21509.7 10
294.1823 21370.2 9
303.2093 13811.4 6
308.1641 12546.8 5
311.1413 34717.5 16
311.21 22626.8 10
316.2049 39511.5 18
320.1631 138695 64
325.2264 17972.4 8
331.2046 21297.1 9
336.1576 29047.8 13
337.1929 23451.7 10
346.2166 10170.1 4
350.1736 15600.6 7
351.1727 16044.9 7
353.2226 60888.7 28
361.2654 24080.5 11
362.2106 10780.9 5
363.2095 14447.9 6
365.1901 24599.3 11
376.2278 206020.7 95
379.2394 68260 31
381.2218 22923.8 10
387.2097 12403.9 5
387.2456 132302.4 61
389.2606 8920.3 4
397.2272 8687.8 4
401.2607 35950 16
405.219 435174 202
410.213 20618.1 9
412.2298 17413.1 8
417.2562 149390.2 69
431.2363 11470.5 5
432.2669 6979.8 3
433.2503 23520.4 10
437.2265 27313.5 12
445.2525 20526.1 9
446.3205 43739.5 20
449.2482 39937.3 18
452.2284 7482.6 3
455.2364 71080.1 33
456.3039 12410.7 5
457.2876 11629.2 5
458.2836 42129.3 19
463.2609 40729.8 18
465.2157 22241.9 10
472.2928 125721 58
474.3068 33986.4 15
483.2247 86633.5 40
493.2792 11744 5
494.265 16959 7
497.2735 17171.8 7
499.3023 6631 3
500.2861 79079.1 36
502.3002 51307.6 23
518.2975 40413.6 18
519.2963 15960.4 7
522.2685 14919.8 6
530.2945 9524.5 4
534.2937 10990.7 5
540.2818 222262.3 103
543.3286 40593 18
548.3238 28419.8 13
550.2946 29917.4 13
564.3179 246380.4 114
566.334 31368.4 14
568.2751 124519.1 57
592.3129 15028.1 6
596.307 37555.8 17
610.3224 38288.8 17
623.3887 14593 6
635.3541 17355.3 8
649.3706 162101.5 75
651.3874 57864 26
653.3651 13840.3 6
659.3549 29463.7 13
663.3474 13916 6
677.3684 9772.1 4
681.358 62111.3 28
695.3767 14382.7 6
//
