ACCESSION: MSBNK-Eawag-EQ435601
RECORD_TITLE: Anabaenopeptin A; 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 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 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 7.249 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9844
MS$FOCUSED_ION: PRECURSOR_M/Z 844.424
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$SPLASH: splash10-0006-0000002090-95f0220e22868c671cfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 0.43
  114.0548 C5H8NO2+ 1 114.055 -1.49
  231.1497 H21N7O7+ 2 231.1497 -0.18
  233.1293 C13H17N2O2+ 2 233.1285 3.66
  263.1403 C2H23N4O10+ 3 263.1409 -2.34
  316.2048 C8H32N2O10+ 4 316.2051 -1.04
  362.2106 C22H26N4O+ 3 362.2101 1.45
  379.2395 C12H35N4O9+ 4 379.2399 -0.99
  405.2183 C11H31N7O9+ 4 405.2178 1.19
  439.2027 C14H29N7O9+ 4 439.2021 1.36
  455.2356 C32H29N3+ 5 455.2356 -0.06
  480.2476 C25H32N6O4+ 4 480.248 -0.8
  525.2713 C28H37N4O6+ 5 525.2708 0.94
  550.266 C29H36N5O6+ 6 550.266 -0.08
  564.2819 C30H38N5O6+ 5 564.2817 0.34
  568.2756 C43H36O+ 5 568.2761 -0.88
  582.294 C32H42N2O8+ 5 582.2936 0.66
  592.3491 C33H46N5O5+ 5 592.3493 -0.35
  612.3037 C33H44N2O9+ 4 612.3041 -0.73
  635.3556 C34H47N6O6+ 6 635.3552 0.69
  637.3705 C34H49N6O6+ 6 637.3708 -0.5
  649.3327 C31H47N5O10+ 4 649.3317 1.42
  663.3495 C35H47N6O7+ 5 663.3501 -0.83
  667.3444 C34H47N6O8+ 5 667.345 -0.88
  681.3583 C44H47N3O4+ 2 681.3561 3.26
  741.3618 C42H51N3O9+ 4 741.362 -0.27
  798.4187 C43H56N7O8+ 1 798.4185 0.3
  816.429 C43H58N7O9+ 1 816.4291 -0.09
  826.4133 C44H56N7O9+ 1 826.4134 -0.14
  844.4236 C44H58N7O10+ 1 844.424 -0.44
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  84.0808 107587.8 13
  114.0548 13173 1
  231.1497 16832.2 2
  233.1293 16375.7 2
  263.1403 99463.1 12
  316.2048 30391.3 3
  362.2106 45620.4 5
  379.2395 39886 5
  405.2183 31612.2 4
  439.2027 9806.4 1
  455.2356 14196.1 1
  480.2476 39632.7 5
  525.2713 19078.5 2
  550.266 211819.7 27
  564.2819 22502.3 2
  568.2756 137831.1 17
  582.294 16669.6 2
  592.3491 19327.7 2
  612.3037 21267.8 2
  635.3556 52114.3 6
  637.3705 816797.4 106
  649.3327 113320.8 14
  663.3495 797821.2 103
  667.3444 308186.9 40
  681.3583 33769.5 4
  741.3618 16427.6 2
  798.4187 31115.7 4
  816.429 307460.2 40
  826.4133 309712.8 40
  844.4236 7678724 999
//