ACCESSION: MSBNK-Eawag-EQ435907
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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-9500000000-fe7f102a680bfde6f285
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.43
67.0416 C4H5N+ 1 67.0417 -0.06
67.0542 C5H7+ 1 67.0542 0.13
68.0496 C4H6N+ 1 68.0495 1.42
69.0573 C4H7N+ 1 69.0573 -0.34
69.0699 C5H9+ 1 69.0699 -0.27
70.0651 C4H8N+ 1 70.0651 -0.31
77.0385 C6H5+ 1 77.0386 -1.6
79.0542 C6H7+ 1 79.0542 -0.4
81.0335 C5H5O+ 1 81.0335 0.59
82.0287 C4H4NO+ 1 82.0287 -0.64
82.0651 C5H8N+ 1 82.0651 0.19
84.0808 C5H10N+ 1 84.0808 0.25
86.0601 C4H8NO+ 1 86.06 1
86.0964 C5H12N+ 1 86.0964 0.01
91.0542 C7H7+ 1 91.0542 0.18
93.0699 C7H9+ 1 93.0699 0.23
94.065 C6H8N+ 1 94.0651 -0.92
95.0492 C6H7O+ 1 95.0491 0.18
102.0463 C8H6+ 1 102.0464 -0.99
103.0542 C8H7+ 1 103.0542 0.12
105.0448 C6H5N2+ 1 105.0447 0.33
105.0697 C8H9+ 1 105.0699 -1.97
107.0492 C7H7O+ 1 107.0491 0.12
110.0598 C6H8NO+ 1 110.06 -1.86
111.0919 C6H11N2+ 1 111.0917 1.81
115.054 C9H7+ 1 115.0542 -1.99
118.0652 C8H8N+ 1 118.0651 0.26
119.0496 C8H7O+ 1 119.0491 3.78
119.0728 C8H9N+ 1 119.073 -0.88
120.0808 C8H10N+ 1 120.0808 -0.16
123.0441 C7H7O2+ 1 123.0441 0.22
128.0619 C10H8+ 1 128.0621 -1
130.0652 C9H8N+ 1 130.0651 0.24
134.0602 C8H8NO+ 1 134.06 1.38
146.0599 C9H8NO+ 1 146.06 -1.22
162.0551 C9H8NO2+ 1 162.055 0.98
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 42322.9 31
67.0416 9638.2 7
67.0542 95091.6 71
68.0496 14626.2 10
69.0573 13024.6 9
69.0699 40376.8 30
70.0651 8537.5 6
77.0385 22245.6 16
79.0542 59677.9 44
81.0335 6616.9 4
82.0287 8841 6
82.0651 37055.5 27
84.0808 1337554.1 999
86.0601 42204.2 31
86.0964 21489 16
91.0542 283138.7 211
93.0699 53422.8 39
94.065 18258.6 13
95.0492 253424.4 189
102.0463 11493.1 8
103.0542 481047.2 359
105.0448 74819.8 55
105.0697 23285.4 17
107.0492 381990.9 285
110.0598 12602.2 9
111.0919 5503.2 4
115.054 11813.3 8
118.0652 15632.4 11
119.0496 21781.9 16
119.0728 7939.9 5
120.0808 255990.8 191
123.0441 7424.6 5
128.0619 5163.7 3
130.0652 13170.6 9
134.0602 4344.6 3
146.0599 17501.2 13
162.0551 4784.1 3
//
