ACCESSION: MSBNK-Eawag-EQ435909
RECORD_TITLE: Anabaenopeptin NZ857; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.905 min
AC$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-9400000000-f92cbc056b54e29fa8e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.08
67.0415 C4H5N+ 1 67.0417 -2.23
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 1.08
69.0573 C4H7N+ 1 69.0573 -0.67
69.0699 C5H9+ 1 69.0699 -0.05
70.0651 C4H8N+ 1 70.0651 0.34
77.0384 C6H5+ 1 77.0386 -1.7
79.0542 C6H7+ 1 79.0542 0.09
80.0495 C5H6N+ 1 80.0495 0.77
82.0288 C4H4NO+ 1 82.0287 1.04
82.0651 C5H8N+ 1 82.0651 -0.46
84.0808 C5H10N+ 1 84.0808 0.43
86.0599 C4H8NO+ 1 86.06 -1.57
86.0964 C5H12N+ 1 86.0964 -0.17
91.0543 C7H7+ 1 91.0542 0.51
93.0699 C7H9+ 1 93.0699 0.72
94.0652 C6H8N+ 1 94.0651 0.7
95.0492 C6H7O+ 1 95.0491 0.26
96.0804 C6H10N+ 1 96.0808 -3.53
102.0464 C8H6+ 1 102.0464 -0.39
103.0542 C8H7+ 1 103.0542 0.2
105.0448 C6H5N2+ 1 105.0447 0.48
105.0697 C8H9+ 1 105.0699 -1.75
107.0492 C7H7O+ 1 107.0491 0.26
110.0601 C6H8NO+ 1 110.06 0.78
115.054 C9H7+ 1 115.0542 -1.92
117.0573 C8H7N+ 1 117.0573 -0.01
119.049 C8H7O+ 1 119.0491 -1.54
119.0729 C8H9N+ 1 119.073 -0.18
120.0808 C8H10N+ 1 120.0808 0.03
123.0439 C7H7O2+ 1 123.0441 -0.95
128.062 C10H8+ 1 128.0621 -0.41
130.0651 C9H8N+ 1 130.0651 0.12
136.076 C8H10NO+ 1 136.0757 2.26
146.0596 C9H8NO+ 1 146.06 -2.89
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0386 42962.2 33
67.0415 9314.8 7
67.0542 88452.2 68
68.0495 13852.6 10
69.0573 14917.7 11
69.0699 29232.1 22
70.0651 10031 7
77.0384 19834.3 15
79.0542 52803.5 40
80.0495 12002.2 9
82.0288 5162.8 3
82.0651 35474.8 27
84.0808 1291089.4 999
86.0599 33285.4 25
86.0964 16112.8 12
91.0543 276990.1 214
93.0699 54758.9 42
94.0652 13438.6 10
95.0492 225019.8 174
96.0804 6833.3 5
102.0464 9018.8 6
103.0542 460022.7 355
105.0448 85751.4 66
105.0697 25209.3 19
107.0492 342534.7 265
110.0601 9135.1 7
115.054 5676.7 4
117.0573 4594.8 3
119.049 20749.8 16
119.0729 7335.5 5
120.0808 224773.3 173
123.0439 6498.9 5
128.062 7136.8 5
130.0651 9334.7 7
136.076 4683.8 3
146.0596 15162.3 11
//