ACCESSION: MSBNK-Eawag-EQ436309
RECORD_TITLE: Aerucyclamide A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 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$SPLASH: splash10-0a4i-9000000000-773ddada35d9580fadeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.89
53.0022 C3HO+ 1 53.0022 0.83
53.0387 C4H5+ 1 53.0386 1.68
54.0339 C3H4N+ 1 54.0338 0.97
56.0132 C2H2NO+ 1 56.0131 2.01
56.0495 C3H6N+ 1 56.0495 0.43
56.9794 C2HS+ 1 56.9793 1.01
57.9872 C2H2S+ 1 57.9872 1.06
58.995 C2H3S+ 1 58.995 0.72
59.9664 COS+ 1 59.9664 -0.22
65.0385 C5H5+ 1 65.0386 -0.45
68.0495 C4H6N+ 1 68.0495 0.83
68.9793 C3HS+ 1 68.9793 -0.67
69.9872 C3H2S+ 1 69.9872 0.12
70.9949 C3H3S+ 1 70.995 -0.71
71.9902 C2H2NS+ 1 71.9902 -1.05
80.0494 C5H6N+ 1 80.0495 -0.67
83.9905 C3H2NS+ 1 83.9902 2.51
86.0057 C3H4NS+ 1 86.0059 -2.4
95.06 C5H7N2+ 1 95.0604 -3.79
96.044 C5H6NO+ 1 96.0444 -4.28
97.0106 C5H5S+ 1 97.0106 -0.31
99.0138 C4H5NS+ 1 99.0137 0.3
111.9962 C3H2N3S+ 1 111.9964 -1.51
112.0214 C5H6NS+ 1 112.0215 -1.63
129.9955 C4H4NO2S+ 1 129.9957 -1.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.023 6593 60
53.0022 7478.4 68
53.0387 5729.5 52
54.0339 19158.7 176
56.0132 17093.2 157
56.0495 25514 235
56.9794 53641.9 494
57.9872 56687.6 522
58.995 108375.6 999
59.9664 5132.5 47
65.0385 7593.6 69
68.0495 5099.6 47
68.9793 16845 155
69.9872 16369.8 150
70.9949 7837.4 72
71.9902 4888.7 45
80.0494 11980.8 110
83.9905 4347.5 40
86.0057 14517.8 133
95.06 6708.8 61
96.044 4768.7 43
97.0106 4395.9 40
99.0138 3821.5 35
111.9962 5947.2 54
112.0214 5389.3 49
129.9955 3411 31
//
