ACCESSION: MSBNK-Eawag-EQ435605
RECORD_TITLE: Anabaenopeptin A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.249 min
AC$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-9600000000-64c844e31a52fcf46543
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.35
68.0494 C4H6N+ 1 68.0495 -1.72
69.0698 C5H9+ 1 69.0699 -1.71
70.0651 C4H8N+ 1 70.0651 -0.53
72.0807 C4H10N+ 1 72.0808 -0.46
79.0542 C6H7+ 1 79.0542 -0.49
82.065 C5H8N+ 1 82.0651 -1.48
84.0808 C5H10N+ 1 84.0808 -0.21
86.06 C4H8NO+ 1 86.06 -0.68
91.0542 C7H7+ 1 91.0542 -0.41
93.0699 C7H9+ 1 93.0699 0.64
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.55
96.0808 C6H10N+ 1 96.0808 0.04
98.06 C5H8NO+ 1 98.06 -0.86
98.0963 C6H12N+ 1 98.0964 -0.79
99.0189 C3H3N2O2+ 1 99.0189 0.06
100.0757 C5H10NO+ 1 100.0757 0.18
103.0542 C8H7+ 1 103.0542 -0.39
105.0449 C6H5N2+ 1 105.0447 1.71
105.0699 C8H9+ 1 105.0699 0.21
107.0491 C7H7O+ 1 107.0491 -0.38
110.0599 C6H8NO+ 1 110.06 -0.89
110.0963 C7H12N+ 1 110.0964 -1.38
111.0914 C6H11N2+ 1 111.0917 -2.65
112.0755 C6H10NO+ 1 112.0757 -1.82
112.1121 C7H14N+ 1 112.1121 -0.06
114.0548 C5H8NO2+ 1 114.055 -1.02
117.0699 C9H9+ 1 117.0699 -0.03
118.0649 C8H8N+ 1 118.0651 -1.87
119.0491 C8H7O+ 1 119.0491 -0.06
120.0807 C8H10N+ 1 120.0808 -0.55
121.0648 C8H9O+ 1 121.0648 0.21
123.0441 C7H7O2+ 1 123.0441 0.1
127.0866 C6H11N2O+ 1 127.0866 0.31
128.0704 C6H10NO2+ 1 128.0706 -1.43
129.0693 C10H9+ 1 129.0699 -4.83
129.102 C6H13N2O+ 1 129.1022 -1.63
130.0651 C9H8N+ 1 130.0651 -0.11
130.086 C6H12NO2+ 1 130.0863 -2.08
133.0648 C9H9O+ 1 133.0648 -0.08
134.0601 C8H8NO+ 1 134.06 0.24
134.0965 C9H12N+ 1 134.0964 0.4
136.0755 C8H10NO+ 1 136.0757 -1.22
138.1271 C9H16N+ 1 138.1277 -4.46
139.0864 C7H11N2O+ 1 139.0866 -1.22
140.0703 C7H10NO2+ 1 140.0706 -1.86
144.08 C10H10N+ NA 144.0808 -5.06
146.0597 C9H8NO+ 1 146.06 -2.47
146.0962 C10H12N+ 1 146.0964 -1.59
147.0442 C9H7O2+ 1 147.0441 0.68
147.0681 C9H9NO+ 1 147.0679 1.89
150.091 C9H12NO+ 1 150.0913 -2.56
153.0656 C7H9N2O2+ 1 153.0659 -1.77
153.102 C8H13N2O+ 1 153.1022 -1.62
155.081 C7H11N2O2+ 1 155.0815 -3
162.0549 C9H8NO2+ 1 162.055 -0.34
165.1389 C10H17N2+ 1 165.1386 1.85
173.0916 C7H13N2O3+ 1 173.0921 -2.65
174.128 C12H16N+ 1 174.1277 1.82
181.097 C9H13N2O2+ 1 181.0972 -0.59
181.1342 C10H17N2O+ 1 181.1335 3.83
186.1276 C13H16N+ 1 186.1277 -0.49
209.1288 C11H17N2O2+ 1 209.1285 1.52
226.1551 C11H20N3O2+ 1 226.155 0.64
229.1341 H19N7O7+ 2 229.134 0.36
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
67.0543 62229.6 23
68.0494 5271.8 1
69.0698 16035.6 6
70.0651 22515.9 8
72.0807 201826.3 76
79.0542 12236.5 4
82.065 38821.7 14
84.0808 2635925.5 999
86.06 448011.6 169
86.0964 9215.5 3
91.0542 124464.6 47
93.0699 34661.2 13
94.0651 19554.8 7
95.0491 43095.8 16
96.0808 8471.1 3
98.06 13332.7 5
98.0963 8341.7 3
99.0189 12910.1 4
100.0757 10292.8 3
103.0542 157081.3 59
105.0449 6784.8 2
105.0699 82173.2 31
107.0491 599082.9 227
110.0599 41425.7 15
110.0963 11168 4
111.0914 29124.8 11
112.0755 20151.2 7
112.1121 15118.8 5
114.0548 27573.5 10
117.0699 15961.6 6
118.0649 17573.9 6
119.0491 57819.3 21
120.0807 1028734.3 389
121.0648 19023.7 7
123.0441 35415.5 13
127.0866 28604.6 10
128.0704 26935.4 10
129.0693 23693.2 8
129.102 57902.8 21
130.0651 11568.1 4
130.086 11008.1 4
133.0648 19722.7 7
134.0601 9470.3 3
134.0965 8506.9 3
136.0755 104257.7 39
138.1271 27431.9 10
139.0864 10346.8 3
140.0703 36371.1 13
144.08 7549.2 2
146.0597 37361.7 14
146.0962 19527.4 7
147.0442 6305.7 2
147.0681 6207.8 2
150.091 22959.9 8
153.0656 7587.8 2
153.102 14875.2 5
155.081 45664.6 17
162.0549 11733.4 4
165.1389 8325.6 3
173.0916 10719.3 4
174.128 28907.8 10
181.097 5677.2 2
181.1342 5827.4 2
186.1276 13728.5 5
209.1288 19310.6 7
226.1551 24868 9
229.1341 6952.5 2
//
