ACCESSION: MSBNK-Eawag-EQ435655
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.272 min
AC$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: splash10-014i-3900000000-e93df7d6636e7ecf1b89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0349 C4H4N- 1 66.0349 -0.04
72.0091 C2H2NO2- 1 72.0091 0.42
93.0345 C6H5O- 1 93.0346 -0.45
97.0041 C3HN2O2- 1 97.0044 -2.22
98.0116 C3H2N2O2- NA 98.0122 -5.6
99.0202 C3H3N2O2- 1 99.02 1.8
101.0718 C4H9N2O- 1 101.072 -2.09
107.05 C7H7O- 1 107.0502 -2.32
108.0819 C7H10N- 1 108.0819 -0.1
111.0199 C4H3N2O2- 1 111.02 -0.75
119.0502 C8H7O- 1 119.0502 0.03
124.0277 C5H4N2O2- 1 124.0278 -1.38
125.0713 C4H7N5- 1 125.0707 4.75
127.051 C5H7N2O2- 1 127.0513 -2.64
141.0665 C6H9N2O2- 1 141.067 -2.88
163.0395 C9H7O3- 2 163.0401 -3.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
66.0349 6618 52
72.0091 28443.7 226
93.0345 31513.3 251
97.0041 6842.1 54
98.0116 9390.4 74
99.0202 18095.6 144
101.0718 17151.4 136
107.05 26045.1 207
108.0819 5719.9 45
111.0199 8696.9 69
119.0502 125353.1 999
124.0277 13427.1 107
125.0713 4521.9 36
127.051 13337.7 106
141.0665 8710.4 69
163.0395 23131.5 184
//
