ACCESSION: MSBNK-Eawag-EQ435906
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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-9500000000-5a9484be67a06421f476
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0388 C5H5+ 1 65.0386 2.78
67.0542 C5H7+ 1 67.0542 0.01
68.0496 C4H6N+ 1 68.0495 1.42
69.0574 C4H7N+ 1 69.0573 0.76
69.0699 C5H9+ 1 69.0699 -0.27
70.0651 C4H8N+ 1 70.0651 -0.64
71.0491 C4H7O+ 1 71.0491 0.01
79.0543 C6H7+ 1 79.0542 0.86
80.0495 C5H6N+ 1 80.0495 0.48
82.0651 C5H8N+ 1 82.0651 0.19
84.0808 C5H10N+ 1 84.0808 0.52
86.06 C4H8NO+ 1 86.06 -0.06
86.0964 C5H12N+ 1 86.0964 0.19
91.0543 C7H7+ 1 91.0542 0.6
93.0699 C7H9+ 1 93.0699 0.07
94.0653 C6H8N+ 1 94.0651 1.76
95.0492 C6H7O+ 1 95.0491 0.1
96.0805 C6H10N+ 1 96.0808 -2.9
99.0186 C3H3N2O2+ 1 99.0189 -3.02
100.0756 C5H10NO+ 1 100.0757 -0.81
101.0347 C3H5N2O2+ 1 101.0346 1.74
103.0543 C8H7+ 1 103.0542 0.27
105.0447 C6H5N2+ 1 105.0447 0.04
105.0699 C8H9+ 1 105.0699 0.21
106.0655 C7H8N+ 1 106.0651 3.21
107.0492 C7H7O+ 1 107.0491 0.26
109.076 C6H9N2+ 1 109.076 -0.11
110.0602 C6H8NO+ 1 110.06 1.4
111.0916 C6H11N2+ 1 111.0917 -0.73
112.0754 C6H10NO+ 1 112.0757 -2.64
114.0548 C5H8NO2+ 1 114.055 -1.63
115.0539 C9H7+ 1 115.0542 -2.59
118.0652 C8H8N+ 1 118.0651 0.78
119.0493 C8H7O+ 1 119.0491 1.35
120.0808 C8H10N+ 1 120.0808 0.22
121.0648 C8H9O+ 1 121.0648 0.28
123.0441 C7H7O2+ 1 123.0441 0.53
127.0863 C6H11N2O+ 1 127.0866 -1.92
128.0709 C6H10NO2+ 1 128.0706 2.27
129.0694 C10H9+ 1 129.0699 -4
129.1022 C6H13N2O+ 1 129.1022 -0.09
130.0652 C9H8N+ 1 130.0651 0.94
133.0648 C9H9O+ 1 133.0648 0.15
135.0678 C8H9NO+ 1 135.0679 -0.27
136.0758 C8H10NO+ 1 136.0757 0.57
140.0702 C7H10NO2+ 1 140.0706 -2.95
144.0449 C9H6NO+ 1 144.0444 3.58
146.0601 C9H8NO+ 1 146.06 0.24
152.1437 C10H18N+ 1 152.1434 2.13
155.0814 C7H11N2O2+ 1 155.0815 -0.74
160.0755 C10H10NO+ 1 160.0757 -1.24
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
65.0388 13650.1 6
67.0542 69033.2 35
68.0496 8408 4
69.0574 12189.4 6
69.0699 59798.9 30
70.0651 9060.6 4
71.0491 10539.5 5
79.0543 31691.9 16
80.0495 6446.6 3
82.0651 34740.2 17
84.0808 1948888.8 999
86.06 170131.8 87
86.0964 81422.1 41
91.0543 197383.6 101
93.0699 45840.4 23
94.0653 12952.3 6
95.0492 97102.4 49
96.0805 13210.7 6
99.0186 8013.9 4
100.0756 6889 3
101.0347 13481.2 6
103.0543 255471.6 130
105.0447 27889.3 14
105.0699 60428.4 30
106.0655 4959 2
107.0492 418627.3 214
109.076 4851.5 2
110.0602 27149.1 13
111.0916 16302.5 8
112.0754 12571.1 6
114.0548 9728.7 4
115.0539 5204.2 2
118.0652 15839.3 8
119.0493 48313.8 24
120.0808 628645.4 322
121.0648 11537.2 5
123.0441 38847.3 19
127.0863 10944.6 5
128.0709 6777.4 3
129.0694 5293.9 2
129.1022 17316.9 8
130.0652 9028 4
133.0648 8688.4 4
135.0678 9797.3 5
136.0758 51600.3 26
140.0702 21041.5 10
144.0449 5460.4 2
146.0601 30894.1 15
152.1437 5208.7 2
155.0814 11467.2 5
160.0755 6238.1 3
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