ACCESSION: MSBNK-Eawag-EQ435905
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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-9600000000-3bb2286f7ffb888c2cf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.2
67.0542 C5H7+ 1 67.0542 -0.1
68.0496 C4H6N+ 1 68.0495 1.42
69.0698 C5H9+ 1 69.0699 -0.93
70.0651 C4H8N+ 1 70.0651 -0.09
79.0543 C6H7+ 1 79.0542 0.57
82.0651 C5H8N+ 1 82.0651 -0.28
84.0808 C5H10N+ 1 84.0808 0.43
86.06 C4H8NO+ 1 86.06 -0.15
86.0964 C5H12N+ 1 86.0964 -0.34
91.0543 C7H7+ 1 91.0542 0.85
93.0701 C7H9+ 1 93.0699 2.77
94.0652 C6H8N+ 1 94.0651 0.87
95.0493 C6H7O+ 1 95.0491 1.78
96.0807 C6H10N+ 1 96.0808 -0.44
99.0191 C3H3N2O2+ 1 99.0189 1.76
101.0348 C3H5N2O2+ 1 101.0346 2.04
103.0543 C8H7+ 1 103.0542 0.86
105.0446 C6H5N2+ 1 105.0447 -1.27
105.0699 C8H9+ 1 105.0699 -0.16
107.0492 C7H7O+ 1 107.0491 0.26
109.0761 C6H9N2+ 1 109.076 0.24
110.0601 C6H8NO+ 1 110.06 0.5
110.0965 C7H12N+ 1 110.0964 0.42
111.0918 C6H11N2+ 1 111.0917 0.72
112.0755 C6H10NO+ 1 112.0757 -1.75
114.0549 C5H8NO2+ 1 114.055 -0.56
117.0701 C9H9+ 1 117.0699 1.86
118.0651 C8H8N+ 1 118.0651 -0.38
119.0491 C8H7O+ 1 119.0491 -0.38
120.0808 C8H10N+ 1 120.0808 0.03
121.0649 C8H9O+ 1 121.0648 1.16
123.0441 C7H7O2+ 1 123.0441 0.66
127.0868 C6H11N2O+ 1 127.0866 1.57
128.0702 C6H10NO2+ 1 128.0706 -3.33
129.0697 C10H9+ 1 129.0699 -1.63
129.1021 C6H13N2O+ 1 129.1022 -0.92
130.0651 C9H8N+ 1 130.0651 -0.46
130.0858 C6H12NO2+ 1 130.0863 -3.37
131.049 C9H7O+ 1 131.0491 -0.81
133.0649 C9H9O+ 1 133.0648 0.61
135.068 C8H9NO+ 1 135.0679 0.86
136.0756 C8H10NO+ 1 136.0757 -0.55
137.0707 C7H9N2O+ 1 137.0709 -1.8
139.0868 C7H11N2O+ 1 139.0866 1.31
140.0702 C7H10NO2+ 1 140.0706 -2.84
146.0598 C9H8NO+ 1 146.06 -1.95
146.096 C10H12N+ 1 146.0964 -2.64
147.044 C9H7O2+ 1 147.0441 -0.04
147.0678 C9H9NO+ 1 147.0679 -0.6
150.0915 C9H12NO+ 1 150.0913 1.1
152.143 C10H18N+ 1 152.1434 -2.28
155.0812 C7H11N2O2+ 1 155.0815 -1.92
162.0549 C9H8NO2+ 1 162.055 -0.62
165.0548 C9H9O3+ 1 165.0546 1.23
173.092 C7H13N2O3+ 1 173.0921 -0.62
188.1433 C13H18N+ 1 188.1434 -0.49
240.1707 C12H22N3O2+ 1 240.1707 0.27
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
65.0386 12195.4 5
67.0542 42524.4 19
68.0496 4382.9 1
69.0698 61641.1 27
70.0651 15858.6 7
79.0543 19895.2 9
82.0651 24696.9 11
84.0808 2201592.2 999
86.06 367872.8 166
86.0964 129479.1 58
91.0543 106604.9 48
93.0701 27837.4 12
94.0652 12221.8 5
95.0493 37650 17
96.0807 13427.6 6
99.0191 21617.2 9
101.0348 6477.3 2
103.0543 137345.1 62
105.0446 11257.3 5
105.0699 78096.8 35
107.0492 436871.2 198
109.0761 7348.4 3
110.0601 33193.9 15
110.0965 10120.1 4
111.0918 26178.3 11
112.0755 13323.5 6
114.0549 23874.3 10
117.0701 7879.6 3
118.0651 11651.4 5
119.0491 50222.5 22
120.0808 865729.4 392
121.0649 17701.7 8
123.0441 32067.1 14
127.0868 20075.6 9
128.0702 23119.3 10
129.0697 17293.8 7
129.1021 49284.7 22
130.0651 13721.1 6
130.0858 9025 4
131.049 10487.8 4
133.0649 16018.7 7
135.068 13270.9 6
136.0756 107523 48
137.0707 10082.1 4
139.0868 13112.9 5
140.0702 28124.9 12
146.0598 35285.7 16
146.096 13649.3 6
147.044 12693.7 5
147.0678 10363.2 4
150.0915 10353.8 4
152.143 13251.4 6
155.0812 53464.9 24
162.0549 15095 6
165.0548 5342.6 2
173.092 5586 2
188.1433 12824.4 5
240.1707 15533 7
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