ACCESSION: MSBNK-Eawag-EQ435608
RECORD_TITLE: Anabaenopeptin A; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-9500000000-15eb054c564e1f078079
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.27
67.0417 C4H5N+ 1 67.0417 0.51
67.0542 C5H7+ 1 67.0542 -0.44
68.0495 C4H6N+ 1 68.0495 0.52
69.0572 C4H7N+ 1 69.0573 -1.34
69.0698 C5H9+ 1 69.0699 -0.71
70.0651 C4H8N+ 1 70.0651 -0.42
72.0808 C4H10N+ 1 72.0808 -0.25
77.0386 C6H5+ 1 77.0386 0.58
79.0542 C6H7+ 1 79.0542 0.09
80.0494 C5H6N+ 1 80.0495 -1.04
82.029 C4H4NO+ 1 82.0287 2.62
82.0651 C5H8N+ 1 82.0651 -0.55
84.0808 C5H10N+ 1 84.0808 -0.12
86.0601 C4H8NO+ 1 86.06 0.29
89.0383 C7H5+ 1 89.0386 -2.57
91.0542 C7H7+ 1 91.0542 -0.08
93.0698 C7H9+ 1 93.0699 -0.75
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.07
102.0463 C8H6+ 1 102.0464 -0.99
103.0542 C8H7+ 1 103.0542 -0.17
105.0447 C6H5N2+ 1 105.0447 -0.47
105.0698 C8H9+ 1 105.0699 -0.88
107.0491 C7H7O+ 1 107.0491 -0.24
110.0601 C6H8NO+ 1 110.06 0.92
115.0546 C9H7+ 1 115.0542 3.12
116.0502 C8H6N+ NA 116.0495 6.09
117.0574 C8H7N+ 1 117.0573 0.77
117.0697 C9H9+ 1 117.0699 -1.92
118.065 C8H8N+ 1 118.0651 -1.16
119.049 C8H7O+ 1 119.0491 -0.96
119.0729 C8H9N+ 1 119.073 -0.24
120.0807 C8H10N+ 1 120.0808 -0.55
128.0622 C10H8+ 1 128.0621 1.14
130.065 C9H8N+ 1 130.0651 -0.82
136.0752 C8H10NO+ 1 136.0757 -3.69
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 64254.4 40
67.0417 16728.2 10
67.0542 113195.5 71
68.0495 13629.7 8
69.0572 22433 14
69.0698 6149.4 3
70.0651 8406.6 5
72.0808 81281.6 51
77.0386 23656.1 14
79.0542 74493.5 46
80.0494 18120.3 11
82.029 11299.1 7
82.0651 61892.1 38
84.0808 1591198.5 999
86.0601 44434.2 27
89.0383 13801.7 8
91.0542 357213.5 224
93.0698 68271.7 42
94.0651 23945.6 15
95.0491 339545.3 213
102.0463 14146.5 8
103.0542 616072.6 386
105.0447 98576.2 61
105.0698 37276.5 23
107.0491 528877.9 332
110.0601 10261.2 6
115.0546 11181.1 7
116.0502 5570.9 3
117.0574 11960.5 7
117.0697 6163.3 3
118.065 23181.1 14
119.049 28222.2 17
119.0729 12596.1 7
120.0807 292840.6 183
128.0622 11111.8 6
130.065 17640.4 11
136.0752 8917.8 5
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