ACCESSION: MSBNK-Eawag-EQ435901
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0a4i-0000002090-49f939a5e2bb5d08014b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 -0.3
  114.0546 C5H8NO2+ 1 114.055 -2.83
  231.1494 C14H19N2O+ 2 231.1492 0.76
  233.1289 C13H17N2O2+ 1 233.1285 1.83
  263.1401 H21N7O9+ 3 263.1395 2.07
  316.2054 C8H32N2O10+ 3 316.2051 0.89
  376.2271 C25H30NO2+ 4 376.2271 0.05
  379.2387 C10H33N7O8+ 3 379.2385 0.62
  405.2189 C13H33N4O10+ 4 405.2191 -0.61
  439.2072 C21H31N2O8+ 4 439.2075 -0.57
  455.2387 C22H35N2O8+ 4 455.2388 -0.3
  465.2193 C18H33N4O10+ 5 465.2191 0.32
  494.2632 C26H34N6O4+ 4 494.2636 -0.78
  523.2921 C29H39N4O5+ 5 523.2915 1.2
  539.2862 C29H39N4O6+ 5 539.2864 -0.47
  540.2816 C28H38N5O6+ 6 540.2817 -0.03
  550.2656 C43H34+ 5 550.2655 0.18
  568.2765 C29H38N5O7+ 6 568.2766 -0.16
  578.2968 C45H38+ 5 578.2968 -0.08
  596.3073 C45H40O+ 5 596.3074 -0.06
  606.3645 C34H48N5O5+ 4 606.365 -0.86
  626.3171 C44H40N3O+ 5 626.3166 0.77
  651.386 C35H51N6O6+ 6 651.3865 -0.69
  659.3582 C40H51O8+ 6 659.3578 0.61
  663.3492 C35H47N6O7+ 3 663.3501 -1.38
  677.3656 C36H49N6O7+ 5 677.3657 -0.2
  681.361 C35H49N6O8+ 4 681.3606 0.46
  695.3769 C36H51N6O8+ 5 695.3763 0.87
  711.3688 C45H49N3O5+ 3 711.3667 3.06
  745.3651 C40H51N5O9+ 1 745.3681 -4.01
  755.3748 C41H51N6O8+ 2 755.3763 -1.91
  812.4407 C45H60N6O8+ NA 812.4467 -7.4
  830.4444 C44H60N7O9+ 1 830.4447 -0.42
  840.428 C45H58N7O9+ 1 840.4291 -1.26
  858.4391 C45H60N7O10+ 1 858.4396 -0.55
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  84.0808 101145.8 14
  114.0546 14738.1 2
  231.1494 16351.7 2
  233.1289 12499.9 1
  263.1401 82764.4 12
  316.2054 34979.7 5
  376.2271 35213.9 5
  379.2387 39060.9 5
  405.2189 36140.2 5
  439.2072 11848.9 1
  455.2387 14568.1 2
  465.2193 7010.4 1
  494.2632 32538.4 4
  523.2921 32596.2 4
  539.2862 15320.5 2
  540.2816 56150.1 8
  550.2656 156733.1 22
  568.2765 143430.6 20
  578.2968 22407.4 3
  596.3073 17243.9 2
  606.3645 19379.8 2
  626.3171 14794.9 2
  651.386 729607.8 106
  659.3582 14924.6 2
  663.3492 85070.7 12
  677.3656 725438.8 105
  681.361 266910.6 38
  695.3769 29708.5 4
  711.3688 8449.3 1
  745.3651 7604.2 1
  755.3748 17746.8 2
  812.4407 29488.1 4
  830.4444 285138 41
  840.428 312330.6 45
  858.4391 6875940 999
//