ACCESSION: MSBNK-Eawag-EQ436308
RECORD_TITLE: Aerucyclamide 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 4363
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Aerucyclamide A
CH$NAME: (1S,4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
CH$COMPOUND_CLASS: NA
CH$FORMULA: C24H34N6O4S2
CH$EXACT_MASS: 534.2083
CH$SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@H](NC(=O)c3csc(CNC(=O)[C@H]4N=C1O[C@@H]4C)n3)[C@@H](C)CC
CH$IUPAC: InChI=1S/C24H34N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9,11-13,15,17-19H,6-8,10H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,15+,17-,18+,19-/m0/s1
CH$LINK: PUBCHEM
CID:24970830
CH$LINK: INCHIKEY
VJFRQMMMXJJUSM-VZGZUROSSA-N
CH$LINK: CHEMSPIDER
23342203
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 10.697 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 535.2156
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$SPLASH: splash10-0a4i-9100000000-03fb446eef1304c5be4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.4
53.0385 C4H5+ 1 53.0386 -0.7
54.0338 C3H4N+ 1 54.0338 0.12
56.0131 C2H2NO+ 1 56.0131 0.37
56.0495 C3H6N+ 1 56.0495 1.25
56.9794 C2HS+ 1 56.9793 0.67
57.9872 C2H2S+ 1 57.9872 1.06
58.995 C2H3S+ 1 58.995 0.2
59.9664 COS+ 1 59.9664 -0.1
65.0386 C5H5+ 1 65.0386 -0.21
67.0542 C5H7+ 1 67.0542 -1.02
68.0494 C4H6N+ 1 68.0495 -1.41
68.9793 C3HS+ 1 68.9793 -0.67
69.0447 C3H5N2+ 1 69.0447 -0.34
69.987 C3H2S+ 1 69.9872 -2.39
70.9949 C3H3S+ 1 70.995 -1.14
71.9901 C2H2NS+ 1 71.9902 -1.9
80.0493 C5H6N+ 1 80.0495 -2.01
83.0603 C4H7N2+ 1 83.0604 -0.65
83.9903 C3H2NS+ 1 83.9902 0.05
86.0059 C3H4NS+ 1 86.0059 -0.54
93.057 C6H7N+ 1 93.0573 -2.96
94.0651 C6H8N+ 1 94.0651 0.01
95.0492 C6H7O+ 1 95.0491 0.74
95.0604 C5H7N2+ 1 95.0604 0.71
97.0105 C5H5S+ 1 97.0106 -1.41
98.0058 C4H4NS+ 1 98.0059 -1.23
99.0137 C4H5NS+ 1 99.0137 0
110.0059 C5H4NS+ 1 110.0059 0.44
111.9963 C3H2N3S+ 1 111.9964 -0.42
112.0215 C5H6NS+ 1 112.0215 -0.2
123.0131 C6H5NS+ NA 123.0137 -5.06
124.0212 C6H6NS+ 1 124.0215 -2.5
129.9956 C4H4NO2S+ 1 129.9957 -0.82
136.0212 C7H6NS+ 1 136.0215 -2.84
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0022 7108.5 57
53.0385 6986.2 56
54.0338 26225.9 210
56.0131 31604.2 254
56.0495 43023.3 345
56.9794 40377.3 324
57.9872 44450.9 357
58.995 124265.4 999
59.9664 4932.7 39
65.0386 7756.7 62
67.0542 4541.1 36
68.0494 5249.4 42
68.9793 8013.2 64
69.0447 6944.2 55
69.987 18580 149
70.9949 12591.8 101
71.9901 10340.9 83
80.0493 19590.7 157
83.0603 3140 25
83.9903 5210.2 41
86.0059 29182.1 234
93.057 3298 26
94.0651 8120.3 65
95.0492 7186 57
95.0604 6629 53
97.0105 7126.5 57
98.0058 10764.2 86
99.0137 9844.9 79
110.0059 7670.5 61
111.9963 7011.3 56
112.0215 7322 58
123.0131 7236.9 58
124.0212 5295.5 42
129.9956 26109.2 209
136.0212 4483.2 36
//
