ACCESSION: MSBNK-Eawag-EQ435607
RECORD_TITLE: Anabaenopeptin A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.249 min
AC$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-9500000000-7dcebf6775572de1fc5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.43
67.0417 C4H5N+ 1 67.0417 0.51
67.0542 C5H7+ 1 67.0542 -0.56
68.0494 C4H6N+ 1 68.0495 -0.93
69.0572 C4H7N+ 1 69.0573 -1
70.0649 C4H8N+ 1 70.0651 -3.69
72.0808 C4H10N+ 1 72.0808 -0.25
77.0385 C6H5+ 1 77.0386 -0.81
79.0542 C6H7+ 1 79.0542 -0.78
80.0494 C5H6N+ 1 80.0495 -0.85
81.0334 C5H5O+ 1 81.0335 -1.29
82.0289 C4H4NO+ 1 82.0287 1.5
82.0651 C5H8N+ 1 82.0651 0.28
84.0808 C5H10N+ 1 84.0808 -0.21
86.0601 C4H8NO+ 1 86.06 0.11
89.0383 C7H5+ 1 89.0386 -2.74
91.0542 C7H7+ 1 91.0542 -0.33
93.0699 C7H9+ 1 93.0699 -0.26
94.0652 C6H8N+ 1 94.0651 0.46
95.0491 C6H7O+ 1 95.0491 -0.31
102.0464 C8H6+ 1 102.0464 -0.39
103.0542 C8H7+ 1 103.0542 -0.32
105.0447 C6H5N2+ 1 105.0447 -0.18
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.45
110.0601 C6H8NO+ 1 110.06 0.36
115.0541 C9H7+ 1 115.0542 -1.19
116.0495 C8H6N+ 1 116.0495 -0.09
118.065 C8H8N+ 1 118.0651 -1.29
119.0489 C8H7O+ 1 119.0491 -2.18
119.0728 C8H9N+ 1 119.073 -1.07
120.0807 C8H10N+ 1 120.0808 -0.23
123.0439 C7H7O2+ 1 123.0441 -0.95
128.062 C10H8+ 1 128.0621 -0.53
130.0649 C9H8N+ 1 130.0651 -1.76
136.0756 C8H10NO+ 1 136.0757 -0.66
146.0595 C9H8NO+ 1 146.06 -3.41
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 50724.2 31
67.0417 18013 11
67.0542 112783.7 69
68.0494 16351.7 10
69.0572 20872 12
70.0649 6098.3 3
72.0808 69025.7 42
77.0385 28581.2 17
79.0542 65696.4 40
80.0494 17691.2 10
81.0334 10484.5 6
82.0289 12391.3 7
82.0651 54159.9 33
84.0808 1613591.1 999
86.0601 39022 24
89.0383 12990.9 8
91.0542 379724.9 235
93.0699 61275.5 37
94.0652 10526.7 6
95.0491 344576.3 213
102.0464 10246 6
103.0542 583632.8 361
105.0447 97086 60
105.0699 35813.4 22
107.0491 515496.3 319
110.0601 7456 4
115.0541 16553.9 10
116.0495 7138.9 4
118.065 19774.3 12
119.0489 25715.4 15
119.0728 14387.5 8
120.0807 270672.6 167
123.0439 7864.1 4
128.062 11410.9 7
130.0649 9765 6
136.0756 9627.4 5
146.0595 20689.4 12
//
