ACCESSION: MSBNK-Eawag-EQ435653
RECORD_TITLE: Anabaenopeptin A; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.272 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.9278
MS$FOCUSED_ION: PRECURSOR_M/Z 842.4094
MS$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: splash10-0gz9-1932000000-68c826913604e6a9e17d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0092 C2H2NO2- 1 72.0091 1.8
93.0344 C6H5O- 1 93.0346 -1.84
97.0045 C3HN2O2- 1 97.0044 1.47
99.0199 C3H3N2O2- 1 99.02 -0.74
101.072 C4H9N2O- 1 101.072 -0.2
102.0561 C4H8NO2- 1 102.0561 0.04
107.0505 C7H7O- 1 107.0502 2.38
119.0502 C8H7O- 1 119.0502 0.09
125.0717 C6H9N2O- 1 125.072 -2.39
127.0509 C5H7N2O2- 1 127.0513 -3.06
141.0666 C6H9N2O2- 1 141.067 -2.55
146.0609 C9H8NO- 1 146.0611 -1.34
152.0711 C8H10NO2- 2 152.0717 -3.87
153.0667 C7H9N2O2- 1 153.067 -1.45
160.0764 C10H10NO- 1 160.0768 -2.22
163.0396 C9H7O3- 1 163.0401 -2.58
167.0817 C6H9N5O- 1 167.0813 2.6
170.0932 C7H12N3O2- 1 170.0935 -1.84
180.0659 C7H8N4O2- 2 180.0653 3.31
189.0665 C10H9N2O2- 2 189.067 -2.6
199.0865 C10H9N5- 1 199.0863 0.7
204.0656 C9H8N4O2- 1 204.0653 1.54
227.1194 H17N7O7- 2 227.1195 -0.34
229.1343 C14H17N2O- 3 229.1346 -1.33
231.1136 C13H15N2O2- 2 231.1139 -1.29
261.1246 C14H17N2O3- 2 261.1245 0.49
271.1457 C2H21N7O8- 2 271.1457 -0.17
274.1568 C15H20N3O2- 3 274.1561 2.38
275.1406 CH21N7O9- 3 275.1406 -0.11
278.152 C16H22O4- 3 278.1524 -1.42
300.1362 C18H20O4- 3 300.1367 -1.81
306.1835 C18H26O4- 4 306.1837 -0.44
314.1517 C19H22O4- 3 314.1524 -1.99
331.2154 C20H29NO3- 3 331.2153 0.34
338.1874 C20H24N3O2- 3 338.1874 -0.09
356.1988 C22H28O4- 3 356.1993 -1.3
366.2219 C12H34N2O10- 4 366.2219 0.06
402.2172 C23H26N6O- 3 402.2174 -0.48
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
72.0092 15005.6 100
93.0344 33603.5 225
97.0045 4135 27
99.0199 31026.5 208
101.072 48795.1 327
102.0561 8336.7 55
107.0505 20229.9 135
119.0502 83181 558
125.0717 14412.5 96
127.0509 26478.4 177
141.0666 40338 270
146.0609 30694.8 206
152.0711 6438.9 43
153.0667 17688.4 118
160.0764 34506.1 231
163.0396 81374.9 546
167.0817 9422.6 63
170.0932 11283.3 75
180.0659 148805.6 999
189.0665 21558.1 144
199.0865 5910.5 39
204.0656 9071.9 60
227.1194 29973.5 201
229.1343 133293.6 894
231.1136 17100.1 114
261.1246 17974.3 120
271.1457 5304.5 35
274.1568 7161.5 48
275.1406 8463 56
278.152 13385.6 89
300.1362 49764.1 334
306.1835 9357.3 62
314.1517 26453 177
331.2154 43998.9 295
338.1874 7595 50
356.1988 11400.5 76
366.2219 9927.8 66
402.2172 18016.2 120
//
