ACCESSION: MSBNK-Eawag-EQ435606
RECORD_TITLE: Anabaenopeptin A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.249 min
AC$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-9600000000-b6c300e2a3dda66d33ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.72
67.0542 C5H7+ 1 67.0542 -0.1
68.0494 C4H6N+ 1 68.0495 -0.49
69.0574 C4H7N+ 1 69.0573 0.98
69.0697 C5H9+ 1 69.0699 -2.15
70.0651 C4H8N+ 1 70.0651 0.13
71.049 C4H7O+ 1 71.0491 -1.6
72.0808 C4H10N+ 1 72.0808 0.17
77.0384 C6H5+ 1 77.0386 -2.49
79.0542 C6H7+ 1 79.0542 -0.4
80.0495 C5H6N+ 1 80.0495 0.2
82.0288 C4H4NO+ 1 82.0287 0.2
82.0651 C5H8N+ 1 82.0651 -0.65
84.0808 C5H10N+ 1 84.0808 -0.12
86.06 C4H8NO+ 1 86.06 -0.77
91.0542 C7H7+ 1 91.0542 0.01
93.0698 C7H9+ 1 93.0699 -0.67
94.0651 C6H8N+ 1 94.0651 -0.43
95.0491 C6H7O+ 1 95.0491 -0.31
96.0807 C6H10N+ 1 96.0808 -0.83
98.0599 C5H8NO+ 1 98.06 -1.71
99.0188 C3H3N2O2+ 1 99.0189 -1.25
100.0757 C5H10NO+ 1 100.0757 0.34
103.0542 C8H7+ 1 103.0542 -0.1
105.0448 C6H5N2+ 1 105.0447 0.91
105.0698 C8H9+ 1 105.0699 -0.3
107.0491 C7H7O+ 1 107.0491 -0.17
108.0806 C7H10N+ 1 108.0808 -1.48
109.0757 C6H9N2+ 1 109.076 -3.12
110.0601 C6H8NO+ 1 110.06 0.78
111.0917 C6H11N2+ 1 111.0917 0.3
112.0755 C6H10NO+ 1 112.0757 -2.03
114.0547 C5H8NO2+ 1 114.055 -2.43
115.0543 C9H7+ 1 115.0542 0.53
117.0572 C8H7N+ 1 117.0573 -0.79
117.0694 C9H9+ 1 117.0699 -3.75
118.0648 C8H8N+ 1 118.0651 -2.97
119.0491 C8H7O+ 1 119.0491 0.06
120.0807 C8H10N+ 1 120.0808 -0.29
121.0649 C8H9O+ 1 121.0648 0.53
123.044 C7H7O2+ 1 123.0441 -0.27
127.0864 C6H11N2O+ 1 127.0866 -1.8
128.0616 C10H8+ 1 128.0621 -3.39
128.0705 C6H10NO2+ 1 128.0706 -1.07
129.0693 C10H9+ 1 129.0699 -4.71
129.1021 C6H13N2O+ 1 129.1022 -0.8
130.0648 C9H8N+ 1 130.0651 -2.34
131.0487 C9H7O+ 1 131.0491 -3.25
133.0646 C9H9O+ 1 133.0648 -1.69
134.0594 C8H8NO+ 1 134.06 -4.77
135.0678 C8H9NO+ 1 135.0679 -0.61
136.0755 C8H10NO+ 1 136.0757 -1.67
138.1272 C9H16N+ 1 138.1277 -3.58
140.0704 C7H10NO2+ 1 140.0706 -1.75
146.0597 C9H8NO+ 1 146.06 -2.06
155.0813 C7H11N2O2+ 1 155.0815 -1.62
162.0544 C9H8NO2+ 2 162.055 -3.54
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
65.0387 19448.8 7
67.0542 101612.8 40
68.0494 15664.1 6
69.0574 11791.6 4
69.0697 18209.9 7
70.0651 19226 7
71.049 9134.7 3
72.0808 160043.5 63
77.0384 9067.7 3
79.0542 36043.6 14
80.0495 10425.3 4
82.0288 10780.4 4
82.0651 53380 21
84.0808 2519644.2 999
86.06 223770.8 88
91.0542 243402.4 96
93.0698 78686.1 31
94.0651 20949.2 8
95.0491 120635.5 47
96.0807 12833.7 5
98.0599 11286.8 4
99.0188 16741.1 6
100.0757 11220.7 4
103.0542 357185.5 141
105.0448 28947.9 11
105.0698 107789.4 42
107.0491 665110.6 263
108.0806 6835.7 2
109.0757 4678.3 1
110.0601 34637.9 13
111.0917 19642.6 7
112.0755 9785 3
114.0547 12754.7 5
115.0543 8407.6 3
117.0572 7419 2
117.0694 6174 2
118.0648 19303.9 7
119.0491 58798.6 23
120.0807 855273.7 339
121.0649 10511.7 4
123.044 38355.6 15
127.0864 8594.8 3
128.0616 6916.1 2
128.0705 11824.9 4
129.0693 15187.3 6
129.1021 12416.7 4
130.0648 14500.7 5
131.0487 8444.9 3
133.0646 7738.6 3
134.0594 14543 5
135.0678 12419.4 4
136.0755 47135.1 18
138.1272 14627.1 5
140.0704 21403.6 8
146.0597 31777.3 12
155.0813 11732.7 4
162.0544 10148.8 4
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