ACCESSION: MSBNK-Eawag-EQ435656
RECORD_TITLE: Anabaenopeptin A; LC-ESI-QFT; MS2; CE: 90%; 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$LINK: INCHIKEY JWVKNHDSRADFFA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:85137853

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.272 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 190.9278
MS$FOCUSED_ION: PRECURSOR_M/Z 842.4094
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$SPLASH: splash10-014i-4900000000-cf9432c4b17beab4bd9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.035 C4H4N- 1 66.0349 1
  72.009 C2H2NO2- 1 72.0091 -0.75
  93.0346 C6H5O- 1 93.0346 0.13
  99.02 C3H3N2O2- 1 99.02 -0.05
  101.0722 C4H9N2O- 1 101.072 1.91
  107.0501 C7H7O- 1 107.0502 -0.9
  109.0407 C5H5N2O- 1 109.0407 -0.41
  111.0202 C4H3N2O2- 1 111.02 1.59
  116.0504 C8H6N- 1 116.0506 -1.77
  119.0502 C8H7O- 1 119.0502 -0.68
  124.0273 C5H4N2O2- 1 124.0278 -4.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  66.035 5515 68
  72.009 13093.2 161
  93.0346 33046.9 407
  99.02 12456.4 153
  101.0722 6717.8 82
  107.0501 30291.8 373
  109.0407 6687.8 82
  111.0202 6897.6 85
  116.0504 5327.5 65
  119.0502 80994.2 999
  124.0273 6162.5 76
//