ACCESSION: MSBNK-Eawag-EQ435904
RECORD_TITLE: Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 60%; 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 4359
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Anabaenopeptin NZ857
CH$NAME: 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C45H59N7O10
CH$EXACT_MASS: 857.4323
CH$SMILES: CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
CH$LINK: PUBCHEM
CID:74392588
CH$LINK: INCHIKEY
HRGWILAIPXJBIB-UHFFFAOYSA-N
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.905 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 858.4396
MS$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-9700000000-a1203ea2109feb4a5c44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 -0.05
82.065 C5H8N+ 1 82.0651 -1.11
84.0808 C5H10N+ 1 84.0808 0.16
86.06 C4H8NO+ 1 86.06 -0.42
86.0964 C5H12N+ 1 86.0964 -0.61
91.0543 C7H7+ 1 91.0542 1.35
93.0699 C7H9+ 1 93.0699 0.39
95.0492 C6H7O+ 1 95.0491 1.06
96.0809 C6H10N+ 1 96.0808 1.23
98.0962 C6H12N+ 1 98.0964 -2.5
99.0191 C3H3N2O2+ 1 99.0189 2.14
103.0543 C8H7+ 1 103.0542 0.42
105.0698 C8H9+ 1 105.0699 -0.74
107.0491 C7H7O+ 1 107.0491 -0.17
110.0601 C6H8NO+ 1 110.06 0.92
110.0967 C7H12N+ 1 110.0964 2.29
111.0917 C6H11N2+ 1 111.0917 0.65
112.0757 C6H10NO+ 1 112.0757 -0.33
114.055 C5H8NO2+ 1 114.055 0.78
119.0491 C8H7O+ 1 119.0491 -0.32
120.0807 C8H10N+ 1 120.0808 -0.23
121.0648 C8H9O+ 1 121.0648 0.02
123.0437 C7H7O2+ 1 123.0441 -2.5
126.1275 C8H16N+ 1 126.1277 -2.15
127.0865 C6H11N2O+ 1 127.0866 -0.59
129.1021 C6H13N2O+ 1 129.1022 -1.27
130.0861 C6H12NO2+ 1 130.0863 -0.9
131.0493 C9H7O+ 1 131.0491 1.52
132.0805 C9H10N+ 1 132.0808 -2.28
133.0646 C9H9O+ 1 133.0648 -1.11
136.0755 C8H10NO+ 1 136.0757 -1.22
137.0706 C7H9N2O+ 1 137.0709 -2.14
139.0864 C7H11N2O+ 1 139.0866 -1.44
140.0703 C7H10NO2+ 1 140.0706 -1.97
146.0603 C9H8NO+ 1 146.06 1.71
146.0959 C10H12N+ 1 146.0964 -3.68
147.0436 C9H7O2+ 1 147.0441 -3.26
147.0676 C9H9NO+ 1 147.0679 -1.74
147.1123 C6H15N2O2+ 1 147.1128 -3.21
148.076 C9H10NO+ 1 148.0757 1.88
150.091 C9H12NO+ 1 150.0913 -2.56
152.1429 C10H18N+ 1 152.1434 -2.99
154.0973 C7H12N3O+ 1 154.0975 -1.2
155.0813 C7H11N2O2+ 1 155.0815 -1.23
162.0547 C9H8NO2+ 1 162.055 -1.66
173.0921 C7H13N2O3+ 1 173.0921 -0.09
176.1072 C11H14NO+ 1 176.107 1.21
180.1386 C11H18NO+ 1 180.1383 1.98
181.0972 C9H13N2O2+ 1 181.0972 0
188.1432 C13H18N+ 1 188.1434 -1.14
197.1652 C11H21N2O+ 1 197.1648 1.62
204.1377 C13H18NO+ 2 204.1383 -2.67
205.1337 C12H17N2O+ 1 205.1335 0.56
222.1602 C12H20N3O+ 1 222.1601 0.52
223.1449 C12H19N2O2+ 2 223.1441 3.37
229.1331 C14H17N2O+ 3 229.1335 -1.75
231.1506 C2H23N4O8+ 2 231.151 -2.09
238.1232 C2H18N6O7+ 2 238.1231 0.25
240.1715 C14H24O3+ 3 240.172 -1.88
257.1299 C3H21N4O9+ 2 257.1303 -1.48
265.1557 H23N7O9+ 3 265.1552 2.14
266.1876 C16H26O3+ 3 266.1876 -0.07
273.1249 C3H21N4O10+ 3 273.1252 -1.17
320.1637 C19H20N4O+ 3 320.1632 1.81
342.2219 C11H30N6O6+ 4 342.2221 -0.62
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
67.0543 18631.5 8
69.0699 40774.5 18
82.065 15480.4 7
84.0808 2190876 999
86.06 498693.1 227
86.0964 164522.8 75
91.0543 39976.4 18
93.0699 11926.4 5
95.0492 12619.1 5
96.0809 6964.7 3
98.0962 9234.9 4
99.0191 6739.8 3
103.0543 41919.9 19
105.0698 48797.5 22
107.0491 340802.4 155
110.0601 16501.2 7
110.0967 11765.6 5
111.0917 19250 8
112.0757 16128.7 7
114.055 68973.8 31
119.0491 18700.9 8
120.0807 890499.8 406
121.0648 21261.2 9
123.0437 17974.4 8
126.1275 23572.9 10
127.0865 29325.5 13
129.0696 5185.7 2
129.1021 125826.1 57
130.0861 19884.4 9
131.0493 13433 6
132.0805 8133.7 3
133.0646 14068.6 6
136.0755 140306.3 63
137.0706 6392.9 2
139.0864 16140.1 7
140.0703 24708 11
146.0603 23788.5 10
146.0959 35619.7 16
147.0436 8077 3
147.0676 10924.8 4
147.1123 12634 5
148.076 6929.9 3
150.091 59299.6 27
152.1429 11758 5
154.0973 5636.8 2
155.0813 116816.8 53
162.0547 20726 9
173.0921 59055.5 26
176.1072 16668.5 7
180.1386 5366.9 2
181.0972 16731.6 7
188.1432 61578.7 28
197.1652 19210 8
204.1377 10241.9 4
205.1337 18614.7 8
222.1602 16769.7 7
223.1449 31935.8 14
229.1331 8120.9 3
231.1506 10552.6 4
238.1232 27565.9 12
240.1715 107232.4 48
257.1299 11884.7 5
265.1557 7720 3
266.1876 27701.8 12
273.1249 7555.5 3
320.1637 13057.9 5
342.2219 9470.7 4
//
