ACCESSION: MSBNK-Eawag-EQ435604
RECORD_TITLE: Anabaenopeptin A; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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-9700000000-ae63c6613d9319583211
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.58
69.0699 C5H9+ 1 69.0699 0.84
70.0651 C4H8N+ 1 70.0651 0.02
72.0808 C4H10N+ 1 72.0808 -0.36
82.065 C5H8N+ 1 82.0651 -1.11
84.0808 C5H10N+ 1 84.0808 -0.12
86.06 C4H8NO+ 1 86.06 -0.6
91.0543 C7H7+ 1 91.0542 1.27
93.0701 C7H9+ 1 93.0699 2.94
94.0651 C6H8N+ 1 94.0651 0.14
95.0492 C6H7O+ 1 95.0491 1.14
96.0809 C6H10N+ 1 96.0808 0.83
98.0601 C5H8NO+ 1 98.06 0.23
98.0964 C6H12N+ 1 98.0964 -0.63
99.019 C3H3N2O2+ 1 99.0189 0.68
100.076 C5H10NO+ 1 100.0757 2.7
101.1071 C5H13N2+ 1 101.1073 -2.65
103.0541 C8H7+ 1 103.0542 -1.65
105.0698 C8H9+ 1 105.0699 -1.17
107.0491 C7H7O+ 1 107.0491 -0.17
110.0601 C6H8NO+ 1 110.06 0.5
110.0964 C7H12N+ 1 110.0964 -0.2
111.0916 C6H11N2+ 1 111.0917 -0.86
112.0757 C6H10NO+ 1 112.0757 -0.33
112.112 C7H14N+ 1 112.1121 -0.27
114.0549 C5H8NO2+ 1 114.055 -0.29
117.0697 C9H9+ 1 117.0699 -1.79
119.0488 C8H7O+ 1 119.0491 -2.82
120.0807 C8H10N+ 1 120.0808 -0.36
121.0648 C8H9O+ 1 121.0648 0.34
123.0439 C7H7O2+ 1 123.0441 -1.45
127.0867 C6H11N2O+ 1 127.0866 0.73
128.0706 C6H10NO2+ 1 128.0706 -0.12
129.0697 C10H9+ 1 129.0699 -1.52
129.1021 C6H13N2O+ 1 129.1022 -1.27
130.0651 C9H8N+ 1 130.0651 0
130.0862 C6H12NO2+ 1 130.0863 -0.79
131.0498 C9H7O+ 1 131.0491 4.67
132.0808 C9H10N+ 1 132.0808 0.26
133.0647 C9H9O+ 1 133.0648 -0.77
135.0676 C8H9NO+ 1 135.0679 -1.74
136.0755 C8H10NO+ 1 136.0757 -1.11
137.0708 C7H9N2O+ 1 137.0709 -0.91
138.1277 C9H16N+ 1 138.1277 -0.15
139.0862 C7H11N2O+ 1 139.0866 -2.86
140.0703 C7H10NO2+ 1 140.0706 -1.86
146.0598 C9H8NO+ 1 146.06 -1.32
146.0956 C10H12N+ NA 146.0964 -5.35
147.0676 C9H9NO+ 1 147.0679 -1.64
148.0754 C9H10NO+ 1 148.0757 -1.63
150.091 C9H12NO+ 1 150.0913 -1.95
153.0654 C7H9N2O2+ 1 153.0659 -3.17
153.1017 C8H13N2O+ 1 153.1022 -3.72
154.0969 C7H12N3O+ 1 154.0975 -3.58
155.0812 C7H11N2O2+ 1 155.0815 -2.21
162.0551 C9H8NO2+ 1 162.055 0.98
162.0914 C10H12NO+ 1 162.0913 0.46
165.0547 C9H9O3+ 1 165.0546 0.21
165.1389 C10H17N2+ 1 165.1386 1.48
173.0922 C7H13N2O3+ 1 173.0921 0.79
174.1278 C12H16N+ 1 174.1277 0.33
176.1073 C11H14NO+ 1 176.107 1.9
181.097 C9H13N2O2+ 1 181.0972 -0.59
181.1341 C10H17N2O+ 1 181.1335 3.32
183.149 C10H19N2O+ 1 183.1492 -1.15
186.1283 C13H16N+ 1 186.1277 2.96
190.1229 C12H16NO+ 1 190.1226 1.56
202.1232 C13H16NO+ 1 202.1226 2.79
205.1338 C12H17N2O+ 1 205.1335 1.23
209.1286 C11H17N2O2+ 1 209.1285 0.5
226.1555 C11H20N3O2+ 2 226.155 1.99
229.1346 H19N7O7+ 3 229.134 2.49
231.1503 H21N7O7+ 3 231.1497 2.79
238.1236 C2H18N6O7+ 3 238.1231 1.86
252.1717 C15H24O3+ 3 252.172 -1.05
257.1293 CH19N7O8+ 3 257.129 1.49
265.1565 C2H25N4O10+ 2 265.1565 0.07
320.164 C21H22NO2+ 3 320.1645 -1.53
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
67.0541 23990.7 8
69.0699 9643.2 3
70.0651 16496.4 6
72.0808 179995.1 67
82.065 23101.5 8
84.0808 2679216.8 999
86.06 611060.6 227
86.0965 11280.7 4
91.0543 47826.1 17
93.0701 11430.1 4
94.0651 11273.9 4
95.0492 10313.7 3
96.0809 7821.7 2
98.0601 6283.5 2
98.0964 11729.2 4
99.019 9672.9 3
100.076 6065.6 2
101.1071 9731.7 3
103.0541 57135.1 21
105.0698 44210.1 16
107.0491 404257.8 150
110.0601 15596.9 5
110.0964 6937.1 2
111.0916 24202.4 9
112.0757 19452.7 7
112.112 36563.9 13
114.0549 104815.4 39
117.0697 11087.4 4
119.0488 24663.4 9
120.0807 982517.6 366
121.0648 23307.2 8
123.0439 24825.4 9
127.0867 29376.6 10
128.0706 17663.9 6
129.0697 9948.9 3
129.1021 155572.2 58
130.0651 11609.2 4
130.0862 23111.5 8
131.0498 6331.9 2
132.0808 11619.5 4
133.0647 27983 10
135.0676 11804 4
136.0755 159366.2 59
137.0708 7757.8 2
138.1277 17896.8 6
139.0862 14485.8 5
140.0703 29813.3 11
146.0598 38240.1 14
146.0956 44228.4 16
147.0676 15951.6 5
148.0754 15900.8 5
150.091 86946.3 32
153.0654 15190.7 5
153.1017 7392.9 2
154.0969 6288.4 2
155.0812 93351.3 34
162.0551 15759.9 5
162.0914 8163.2 3
165.0547 28626.1 10
165.1389 11398.4 4
173.0922 62732.5 23
174.1278 85178.6 31
176.1073 17474.4 6
181.097 26330.8 9
181.1341 7107.8 2
183.149 33634.7 12
186.1283 19496.3 7
190.1229 35218.4 13
202.1232 8536.6 3
205.1338 19235.3 7
209.1286 73823.6 27
226.1555 134073.5 49
229.1346 16192.8 6
231.1503 20080.6 7
238.1236 39996.5 14
252.1717 34343.1 12
257.1293 17057 6
265.1565 9195 3
320.164 12707.9 4
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