ACCESSION: MSBNK-Eawag-EQ435609
RECORD_TITLE: Anabaenopeptin A; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-001i-9500000000-f0ffb491646c827a847f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.08
67.0416 C4H5N+ 1 67.0417 -0.06
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.08
69.0573 C4H7N+ 1 69.0573 -0.67
69.0699 C5H9+ 1 69.0699 -0.38
70.0651 C4H8N+ 1 70.0651 -0.96
72.0808 C4H10N+ 1 72.0808 -0.04
77.0384 C6H5+ 1 77.0386 -2
79.0542 C6H7+ 1 79.0542 -0.78
80.0494 C5H6N+ 1 80.0495 -1.04
82.0287 C4H4NO+ 1 82.0287 -0.17
82.0652 C5H8N+ 1 82.0651 0.37
84.0808 C5H10N+ 1 84.0808 -0.12
86.0601 C4H8NO+ 1 86.06 0.47
89.0385 C7H5+ 1 89.0386 -0.52
91.0542 C7H7+ 1 91.0542 -0.33
93.07 C7H9+ 1 93.0699 0.97
94.0651 C6H8N+ 1 94.0651 -0.19
95.0491 C6H7O+ 1 95.0491 -0.39
96.0806 C6H10N+ 1 96.0808 -2.34
102.0463 C8H6+ 1 102.0464 -1.43
103.0542 C8H7+ 1 103.0542 -0.32
105.0448 C6H5N2+ 1 105.0447 0.48
105.0698 C8H9+ 1 105.0699 -0.96
107.0491 C7H7O+ 1 107.0491 -0.17
110.06 C6H8NO+ 1 110.06 -0.47
115.0542 C9H7+ 1 115.0542 -0.26
117.0571 C8H7N+ 1 117.0573 -1.31
118.0649 C8H8N+ 1 118.0651 -2
119.049 C8H7O+ 1 119.0491 -1.22
119.0729 C8H9N+ 1 119.073 -0.11
120.0807 C8H10N+ 1 120.0808 -0.55
123.0439 C7H7O2+ 1 123.0441 -1.39
130.0652 C9H8N+ 1 130.0651 0.71
146.0595 C9H8NO+ 1 146.06 -3.83
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0386 67871.6 40
67.0416 16152.6 9
67.0542 106594.4 64
68.0495 15663.9 9
69.0573 23127.1 13
69.0699 9063.9 5
70.0651 15787.7 9
72.0808 73493.2 44
77.0384 31696.4 19
79.0542 73378.5 44
80.0494 16162.2 9
82.0287 11759.2 7
82.0652 61878 37
84.0808 1662601.8 999
86.0601 38881.7 23
89.0385 5062.2 3
91.0542 380133.5 228
93.07 59818.4 35
94.0651 18749.3 11
95.0491 336037.5 201
96.0806 5395.6 3
102.0463 19895.8 11
103.0542 610753.9 366
105.0448 109520.3 65
105.0698 35734.7 21
107.0491 557677.9 335
110.06 13488.6 8
115.0542 17192 10
117.0571 12750.1 7
118.0649 16633.9 9
119.049 26188.6 15
119.0729 13304.8 7
120.0807 279997.1 168
123.0439 9906.9 5
130.0652 8965.6 5
146.0595 14535.4 8
//
