ACCESSION: MSBNK-Eawag-EQ435908
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.905 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 858.4396
MS$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-9400000000-8ddbb92efd53bf8fb0bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 1.3
67.0542 C5H7+ 1 67.0542 0.24
68.0496 C4H6N+ 1 68.0495 1.42
69.0573 C4H7N+ 1 69.0573 -0.34
69.0699 C5H9+ 1 69.0699 -0.16
70.0651 C4H8N+ 1 70.0651 0.23
77.0385 C6H5+ 1 77.0386 -1.01
79.0542 C6H7+ 1 79.0542 -0.3
80.0495 C5H6N+ 1 80.0495 0.86
82.0287 C4H4NO+ 1 82.0287 0.11
82.0651 C5H8N+ 1 82.0651 -0.09
84.0808 C5H10N+ 1 84.0808 0.52
86.0601 C4H8NO+ 1 86.06 0.47
86.0964 C5H12N+ 1 86.0964 -0.61
89.0386 C7H5+ 1 89.0386 0.17
91.0543 C7H7+ 1 91.0542 0.6
93.0699 C7H9+ 1 93.0699 0.15
94.065 C6H8N+ 1 94.0651 -0.84
95.0491 C6H7O+ 1 95.0491 0.02
102.0466 C8H6+ 1 102.0464 1.85
103.0542 C8H7+ 1 103.0542 0.2
105.0448 C6H5N2+ 1 105.0447 0.33
105.07 C8H9+ 1 105.0699 1.08
107.0492 C7H7O+ 1 107.0491 0.4
110.0601 C6H8NO+ 1 110.06 0.85
115.0545 C9H7+ 1 115.0542 2.12
117.0576 C8H7N+ 1 117.0573 2.86
118.0653 C8H8N+ 1 118.0651 1.1
119.0492 C8H7O+ 1 119.0491 0.64
120.0808 C8H10N+ 1 120.0808 0.22
123.0442 C7H7O2+ 1 123.0441 1.03
128.0619 C10H8+ 1 128.0621 -1.36
130.0652 C9H8N+ 1 130.0651 0.83
146.0602 C9H8NO+ 1 146.06 1.08
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 48615 36
67.0417 10651.6 8
67.0542 81914.4 61
68.0496 13144.8 9
69.0573 17354.4 13
69.0699 29901.4 22
70.0651 12839.7 9
77.0385 18598.4 14
79.0542 49716.9 37
80.0495 8047.9 6
82.0287 6818.5 5
82.0651 30214.4 22
84.0808 1323184.8 999
86.0601 43320.8 32
86.0964 17779 13
89.0386 8758.8 6
91.0543 282298.4 213
93.0699 48560.1 36
94.065 10384.1 7
95.0491 247429.8 186
102.0466 14733.6 11
103.0542 441667.7 333
105.0448 75028 56
105.07 31232 23
107.0492 377084.6 284
110.0601 14938 11
115.0545 6740.9 5
117.0576 8920.7 6
118.0653 17919.1 13
119.0492 24391.3 18
120.0808 228016.1 172
123.0442 9142.1 6
128.0619 8171.9 6
130.0652 5875.2 4
146.0602 14401.9 10
//
