ACCESSION: MSBNK-Eawag-EQ435654
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.272 min
AC$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: splash10-02tc-1900000000-ad535e97d06ecc56b090
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0091 C2H2NO2- 1 72.0091 -0.22
93.0346 C6H5O- 1 93.0346 -0.36
97.0043 C3HN2O2- 1 97.0044 -0.49
98.0124 C3H2N2O2- 1 98.0122 2.5
99.0201 C3H3N2O2- 1 99.02 0.88
101.0719 C4H9N2O- 1 101.072 -0.88
102.0562 C4H8NO2- 1 102.0561 1.46
106.0421 C7H6O- 1 106.0424 -2.7
107.0501 C7H7O- 1 107.0502 -1.04
111.0201 C4H3N2O2- 1 111.02 0.76
111.0565 C5H7N2O- 1 111.0564 0.96
113.0359 C4H5N2O2- 1 113.0357 2.29
115.0876 C5H11N2O- 1 115.0877 -1.1
119.0502 C8H7O- 1 119.0502 -0.48
123.0569 C6H7N2O- 1 123.0564 3.8
125.0356 C5H5N2O2- 1 125.0357 -0.37
125.0719 C6H9N2O- 1 125.072 -1.23
127.0512 C5H7N2O2- 1 127.0513 -0.59
127.0872 C6H11N2O- 1 127.0877 -3.78
131.05 C9H7O- 1 131.0502 -1.51
141.0667 C6H9N2O2- 1 141.067 -1.9
141.1031 C7H13N2O- 1 141.1033 -1.42
146.061 C9H8NO- 1 146.0611 -0.71
152.0716 C8H10NO2- 1 152.0717 -0.65
153.067 C7H9N2O2- 1 153.067 0.25
155.0821 C7H11N2O2- 1 155.0826 -3.14
160.0765 C10H10NO- 1 160.0768 -1.94
163.0396 C9H7O3- 1 163.0401 -2.58
167.0823 C8H11N2O2- 1 167.0826 -1.51
170.0933 C7H12N3O2- 1 170.0935 -1.3
180.0655 C7H8N4O2- 1 180.0653 1.44
189.0667 C10H9N2O2- 1 189.067 -1.22
227.1194 H17N7O7- 2 227.1195 -0.47
229.1347 C14H17N2O- 2 229.1346 0.21
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
72.0091 28412 182
93.0346 45362.2 291
97.0043 10931.8 70
98.0124 5047.3 32
99.0201 35094.1 225
101.0719 37207.2 239
102.0562 5053.6 32
106.0421 4834.6 31
107.0501 30822.3 198
111.0201 4324.5 27
111.0565 3884.6 24
113.0359 5038.6 32
115.0876 9686.4 62
119.0502 155311.2 999
123.0569 5750.5 36
125.0356 7716.6 49
125.0719 10869 69
127.0512 17838 114
127.0872 5596.3 35
131.05 4657.9 29
141.0667 32811 211
141.1031 13592.4 87
146.061 32195.8 207
152.0716 4556.8 29
153.067 10843.7 69
155.0821 4123.3 26
160.0765 13984.3 89
163.0396 83062.4 534
167.0823 6159.6 39
170.0933 8797.5 56
180.0655 46243.9 297
189.0667 11657 74
227.1194 20677.9 133
229.1347 37713.7 242
//
