ACCESSION: MSBNK-Eawag-EQ435954
RECORD_TITLE: Anabaenopeptin NZ857; 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 4359
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Anabaenopeptin NZ857
CH$NAME: 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
CH$LINK: PUBCHEM
CID:74392588
CH$LINK: INCHIKEY
HRGWILAIPXJBIB-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.928 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 190.928
MS$FOCUSED_ION: PRECURSOR_M/Z 856.4251
MS$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-2900000000-129266f8c2544bf80ce7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0092 C2H2NO2- 1 72.0091 1.16
74.0249 C2H4NO2- 1 74.0248 2.12
93.0345 C6H5O- 1 93.0346 -1.02
98.012 C3H2N2O2- 1 98.0122 -2.17
99.0201 C3H3N2O2- 1 99.02 0.95
101.0722 C4H9N2O- 1 101.072 1.16
102.0562 C4H8NO2- 1 102.0561 1.54
107.0503 C7H7O- 1 107.0502 1.03
111.0201 C4H3N2O2- 1 111.02 0.76
119.0502 C8H7O- 1 119.0502 -0.03
124.0279 C5H4N2O2- 1 124.0278 0.22
127.0511 C5H7N2O2- 1 127.0513 -1.97
139.0874 C7H11N2O- 1 139.0877 -2.29
146.0607 C9H8NO- 1 146.0611 -2.91
153.0666 C7H9N2O2- 1 153.067 -2.15
155.0826 C7H11N2O2- 1 155.0826 -0.09
160.0763 C10H10NO- 1 160.0768 -2.79
163.0397 C9H7O3- 1 163.0401 -2.11
180.0658 C7H8N4O2- 2 180.0653 2.97
227.1192 C14H15N2O- 2 227.119 1.09
229.1346 C14H17N2O- 2 229.1346 -0.33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
72.0092 22149.2 183
74.0249 4736.2 39
93.0345 25797.8 214
98.012 6819 56
99.0201 27451.1 227
101.0722 33844.3 280
102.0562 5406 44
107.0503 22743.6 188
111.0201 4722.5 39
119.0502 120348.8 999
124.0279 9235.6 76
127.0511 13907.8 115
139.0874 9766.8 81
146.0607 19112.2 158
153.0666 8356.1 69
155.0826 6973.4 57
160.0763 6459.4 53
163.0397 58956.5 489
180.0658 34592.4 287
227.1192 9312.1 77
229.1346 24296.5 201
//
