ACCESSION: MSBNK-Eawag-EQ435903
RECORD_TITLE: Anabaenopeptin NZ857; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.905 min
AC$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-9631000000-500f1e0011a6abef2489
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.67
69.0702 C5H9+ 1 69.0699 4.04
70.065 C4H8N+ 1 70.0651 -1.62
84.0808 C5H10N+ 1 84.0808 0.43
86.06 C4H8NO+ 1 86.06 -0.15
86.0964 C5H12N+ 1 86.0964 0.28
101.1075 C5H13N2+ 1 101.1073 1.72
103.0542 C8H7+ 1 103.0542 -0.1
105.0697 C8H9+ 1 105.0699 -1.61
107.0492 C7H7O+ 1 107.0491 0.4
111.0915 C6H11N2+ 1 111.0917 -1.34
112.0758 C6H10NO+ 1 112.0757 1.1
114.055 C5H8NO2+ 1 114.055 0.38
120.0808 C8H10N+ 1 120.0808 -0.1
121.065 C8H9O+ 1 121.0648 1.47
126.1278 C8H16N+ 1 126.1277 0.81
127.0866 C6H11N2O+ 1 127.0866 0.43
129.1022 C6H13N2O+ 1 129.1022 -0.68
130.0862 C6H12NO2+ 1 130.0863 -0.43
133.0646 C9H9O+ 1 133.0648 -1.46
136.0755 C8H10NO+ 1 136.0757 -1.22
139.0864 C7H11N2O+ 1 139.0866 -1.55
140.0707 C7H10NO2+ 1 140.0706 0.53
146.0599 C9H8NO+ 1 146.06 -0.8
146.0961 C10H12N+ 1 146.0964 -2.12
147.1124 C6H15N2O2+ 1 147.1128 -2.9
148.0759 C9H10NO+ 1 148.0757 1.36
150.0912 C9H12NO+ 1 150.0913 -1.24
154.0967 C5H10N6+ 1 154.0961 3.45
155.0813 C7H11N2O2+ 1 155.0815 -1.33
162.0554 C9H8NO2+ 1 162.055 2.67
165.0545 C9H9O3+ 1 165.0546 -0.44
169.1334 C9H17N2O+ 1 169.1335 -0.66
173.0921 C7H13N2O3+ 1 173.0921 0.09
176.1065 C11H14NO+ 2 176.107 -2.69
181.0969 C9H13N2O2+ 1 181.0972 -1.35
182.0811 C9H12NO3+ 1 182.0812 -0.24
188.1433 C13H18N+ 1 188.1434 -0.33
190.1226 C12H16NO+ 1 190.1226 -0.2
197.1649 C11H21N2O+ 1 197.1648 0.45
204.1389 C13H18NO+ 1 204.1383 2.78
205.1341 C12H17N2O+ 1 205.1335 2.5
214.1921 C13H26O2+ 2 214.1927 -2.74
218.1543 H22N6O7+ 2 218.1544 -0.78
222.1613 C14H22O2+ 2 222.1614 -0.44
223.145 C12H19N2O2+ 2 223.1441 4.06
224.1764 C12H22N3O+ 2 224.1757 2.74
229.1335 C14H17N2O+ 2 229.1335 -0.22
231.15 H21N7O7+ 3 231.1497 1.27
233.1289 C13H17N2O2+ 1 233.1285 1.89
238.1235 C2H18N6O7+ 3 238.1231 1.6
240.1716 C14H24O3+ 3 240.172 -1.82
243.114 H17N7O8+ 3 243.1133 2.65
249.1617 C2H25N4O9+ 2 249.1616 0.46
250.1563 C15H22O3+ 2 250.1563 -0.03
252.1408 C5H22N3O8+ 3 252.1401 2.44
257.1298 C3H21N4O9+ 2 257.1303 -1.83
258.1443 C11H20N3O4+ 2 258.1448 -1.98
263.1769 C3H27N4O9+ 2 263.1773 -1.44
265.157 C17H19N3+ 2 265.1573 -1.45
266.1877 C16H26O3+ 2 266.1876 0.05
267.1826 C15H25NO3+ 3 267.1829 -1.04
268.167 C15H24O4+ 3 268.1669 0.39
274.1565 C17H22O3+ 2 274.1563 0.6
275.1425 C20H19O+ 3 275.143 -2.09
283.1459 C5H23N4O9+ 3 283.146 -0.07
284.1412 C4H22N5O9+ 3 284.1412 -0.12
286.1781 C15H26O5+ 3 286.1775 2.25
290.1523 C18H18N4+ 3 290.1526 -1.19
294.1845 C18H22N4+ 4 294.1839 2.14
311.2109 C18H25N5+ 4 311.2104 1.53
318.1482 C19H18N4O+ 3 318.1475 2.09
320.1633 C19H20N4O+ 4 320.1632 0.57
325.2265 C19H27N5+ 4 325.2261 1.12
336.1589 C21H22NO3+ 3 336.1594 -1.5
342.2215 C25H28N+ 3 342.2216 -0.38
346.1813 C9H26N6O8+ 3 346.1807 1.72
349.1947 C27H25+ 3 349.1951 -1.09
359.2039 C14H27N6O5+ 3 359.2037 0.36
361.2645 C11H35N7O6+ 4 361.2643 0.54
372.233 C12H32N6O7+ 3 372.2327 0.68
384.2343 C15H34N3O8+ 4 384.234 0.69
387.2443 C14H35N4O8+ 3 387.2449 -1.54
401.2593 C13H35N7O7+ 4 401.2592 0.11
403.2425 C17H33N5O6+ 4 403.2425 -0.16
405.22 C28H27N3+ 4 405.2199 0.13
412.2289 C16H34N3O9+ 5 412.229 -0.04
413.262 C18H39NO9+ 3 413.2619 0.1
417.2559 C15H37N4O9+ 4 417.2555 1
438.2084 C17H32N3O10+ 5 438.2082 0.31
455.2365 C34H31O+ 4 455.2369 -1.07
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
67.0542 8025.6 3
69.0702 9124.7 4
70.065 7549.9 3
84.0808 2197505.8 999
86.06 475843.6 216
86.0964 143362.5 65
101.1075 7527.7 3
103.0542 7059.4 3
105.0697 10381.7 4
107.0492 145754 66
111.0915 6178.8 2
112.0758 11675.4 5
114.055 305847.4 139
120.0808 478226.7 217
121.065 10203.7 4
126.1278 36963.5 16
127.0866 12979.4 5
129.0924 9064.4 4
129.1022 183939.2 83
130.0862 9245.4 4
133.0646 15964.1 7
136.0755 115095 52
139.0864 12967.3 5
140.0707 25007.3 11
146.0599 8427.8 3
146.0961 29835.8 13
147.1124 17246.5 7
148.0759 11090.4 5
150.0912 152155.5 69
154.0967 5950.9 2
155.0813 60498.5 27
162.0554 7156.9 3
165.0545 22326.2 10
169.1334 18684 8
173.0921 85154.4 38
176.1065 32746.9 14
181.0969 10707.4 4
182.0811 18194 8
188.1433 61898.6 28
190.1226 31628.1 14
197.1649 38640.5 17
204.1389 28793.9 13
205.1341 141501.1 64
214.1921 16145.1 7
218.1543 10752.7 4
222.1613 9449.3 4
223.145 28856.7 13
224.1764 13905.8 6
229.1335 7587.4 3
231.15 114439.8 52
233.1289 42195.9 19
238.1235 37585.9 17
240.1716 261688 118
243.114 18159.1 8
249.1617 7630.4 3
250.1563 29958.9 13
252.1408 15397.4 6
257.1298 24747 11
258.1443 24789.2 11
263.1769 48133.1 21
265.157 14080.2 6
266.1877 53397.8 24
267.1826 11644.5 5
268.167 27209.9 12
274.1565 29535 13
275.1425 6689 3
283.1459 22859.8 10
284.1412 10327.6 4
286.1781 16644.5 7
290.1523 16791.6 7
294.1845 29312 13
311.2109 62473.5 28
318.1482 17338.8 7
320.1633 249356.9 113
325.2265 32463.2 14
336.1589 14794.5 6
342.2215 36475.7 16
346.1813 6265 2
349.1947 21591.6 9
359.2039 5838.9 2
361.2645 27731.6 12
372.233 18277.4 8
384.2343 9764.4 4
387.2443 96721.9 43
401.2593 13761.2 6
403.2425 10214.6 4
405.22 20183.9 9
412.2289 25547.4 11
413.262 19739.7 8
417.2559 18695.8 8
438.2084 25438.1 11
455.2365 16379.4 7
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