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MassBank Record: MSBNK-Eawag-EQ324608

MCLA; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ324608
RECORD_TITLE: MCLA; 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 3246
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: MCLA
CH$NAME: Microcystin LA
CH$NAME: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CH$COMPOUND_CLASS: NA
CH$FORMULA: C46H67N7O12
CH$EXACT_MASS: 909.4848
CH$SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1
CH$LINK: CAS 96180-79-9
CH$LINK: PUBCHEM CID:6437382
CH$LINK: INCHIKEY DIAQQISRBBDJIM-DRSCAGMXSA-N
CH$LINK: CHEMSPIDER 4941946

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 10.516 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 910.492
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$SPLASH: splash10-0k97-9700000000-96c9ecc6c64959059854
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.14
  67.0418 C4H5N+ 1 67.0417 1.52
  67.0542 C5H7+ 1 67.0542 0.12
  68.0495 C4H6N+ 1 68.0495 0.5
  69.0336 C4H5O+ 1 69.0335 1.58
  69.0698 C5H9+ 1 69.0699 -0.42
  74.0235 C2H4NO2+ 1 74.0237 -1.68
  77.0385 C6H5+ 1 77.0386 -1.33
  78.0463 C6H6+ 1 78.0464 -0.76
  79.0542 C6H7+ 1 79.0542 -0.4
  80.0495 C5H6N+ 1 80.0495 -0.2
  81.0337 C5H5O+ 1 81.0335 3.09
  81.0572 C5H7N+ 1 81.0573 -1.03
  81.0699 C6H9+ 1 81.0699 0.72
  82.0289 C4H4NO+ 1 82.0287 2.23
  82.0651 C5H8N+ 1 82.0651 -0.11
  84.0444 C4H6NO+ 1 84.0444 0.44
  84.0808 C5H10N+ 1 84.0808 0.43
  85.0283 C4H5O2+ 1 85.0284 -1.01
  86.0599 C4H8NO+ 1 86.06 -1.23
  86.0965 C5H12N+ 1 86.0964 0.36
  91.0543 C7H7+ 1 91.0542 0.43
  92.062 C7H8+ 1 92.0621 -0.72
  93.0699 C7H9+ 1 93.0699 0.62
  94.0651 C6H8N+ 1 94.0651 0.25
  95.0492 C6H7O+ 1 95.0491 0.18
  96.0685 C5H8N2+ 1 96.0682 3.13
  99.0916 C5H11N2+ 1 99.0917 -0.27
  102.0464 C8H6+ 1 102.0464 -0.04
  103.0542 C8H7+ 1 103.0542 0.08
  104.0621 C8H8+ 1 104.0621 0.57
  105.0448 C6H5N2+ 1 105.0447 0.29
  105.0699 C8H9+ 1 105.0699 0.02
  106.0526 C6H6N2+ 1 106.0525 0.82
  106.065 C7H8N+ 1 106.0651 -1.51
  107.0605 C6H7N2+ 1 107.0604 0.84
  107.0855 C8H11+ 1 107.0855 -0.07
  109.0648 C7H9O+ 1 109.0648 0.34
  110.0602 C6H8NO+ 1 110.06 1.78
  113.0231 C5H5O3+ 1 113.0233 -1.79
  115.0542 C9H7+ 1 115.0542 0.03
  116.0622 C9H8+ 1 116.0621 1.36
  117.0576 C8H7N+ 1 117.0573 2.82
  117.07 C9H9+ 1 117.0699 1.36
  119.0604 C7H7N2+ 1 119.0604 0.49
  119.0857 C9H11+ 1 119.0855 1.34
  120.0571 C8H8O+ 1 120.057 1.09
  120.0808 C8H10N+ 1 120.0808 -0.04
  121.076 C7H9N2+ 1 121.076 0
  127.0866 C6H11N2O+ 1 127.0866 0.2
  128.0621 C10H8+ 1 128.0621 0.24
  129.0698 C10H9+ 1 129.0699 -0.43
  130.0653 C9H8N+ 1 130.0651 1.62
  130.0775 C10H10+ 1 130.0777 -1.33
  131.0856 C10H11+ 1 131.0855 0.22
  135.08 C9H11O+ 1 135.0804 -2.94
  141.0698 C11H9+ 1 141.0699 -0.52
  149.0709 C8H9N2O+ 1 149.0709 -0.42
  153.0695 C12H9+ 1 153.0699 -2.17
  165.07 C13H9+ 1 165.0699 0.73
  178.0778 C14H10+ 2 178.0777 0.45
  179.086 H13N5O6+ 2 179.086 -0.11
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.0386 281528.8 199
  67.0418 34278 24
  67.0542 68456.9 48
  68.0495 16557.3 11
  69.0336 25618.4 18
  69.0698 13349.6 9
  74.0235 24913.6 17
  77.0385 89645.8 63
  78.0463 14403.7 10
  79.0542 398783.7 282
  80.0495 94503.9 66
  81.0337 13115.9 9
  81.0572 9486.2 6
  81.0699 19382 13
  82.0289 34681 24
  82.0651 119974.8 85
  84.0444 147715.6 104
  84.0808 11972.7 8
  85.0283 17921.2 12
  86.0599 13895.7 9
  86.0965 44798.3 31
  91.0543 1409962.5 999
  92.062 40669.8 28
  93.0699 108052.2 76
  94.0651 53673.4 38
  95.0492 835936.8 592
  95.0856 13836.1 9
  96.0685 8720.4 6
  99.0916 27710.1 19
  102.0464 53952 38
  103.0542 1120603.4 793
  104.0621 10160.7 7
  105.0448 290964.3 206
  105.0699 499148.8 353
  106.0526 22989 16
  106.065 9459.3 6
  107.0605 13763.9 9
  107.0855 225757.7 159
  109.0648 89183.7 63
  110.0602 15881.6 11
  113.0231 24647.6 17
  115.0542 163770.5 116
  116.0622 28939.1 20
  117.0576 9633.9 6
  117.07 41878.8 29
  119.0604 69162.1 49
  119.0857 24203.8 17
  120.0571 14854.2 10
  120.0808 17886.9 12
  121.076 92834.8 65
  127.0866 82546.3 58
  128.0621 83824.5 59
  129.0698 48083.6 34
  130.0653 20038.5 14
  130.0775 11621.3 8
  131.0856 22679 16
  135.08 13198.4 9
  141.0698 11329.1 8
  149.0709 9244.6 6
  153.0695 17736.4 12
  165.07 57475.6 40
  178.0778 20475.9 14
  179.086 18603.4 13
//

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