ACCESSION: MSBNK-Eawag-EQ358301
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3583

CH$NAME: Eseroline
CH$NAME: 1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol
CH$NAME: 3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈N₂O
CH$EXACT_MASS: 218.14191
CH$SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
CH$IUPAC: InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3
CH$LINK: CAS 469-22-7
CH$LINK: PUBCHEM CID:1250
CH$LINK: INCHIKEY HKGWQUVGHPDEBZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1212

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9844
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1492
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 1.9.6

PK$SPLASH: splash10-03di-0900000000-4738af8575392da0b155
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.85
  57.0335 C3H5O+ 1 57.0335 0.15
  57.0699 C4H9+ 1 57.0699 -0.47
  58.0651 C3H8N+ 1 58.0651 -0.27
  59.0491 C3H7O+ 1 59.0491 -0.19
  60.0444 C2H6NO+ 1 60.0444 -0.34
  69.0699 C5H9+ 1 69.0699 0.92
  71.0491 C4H7O+ 1 71.0491 -0.44
  71.0855 C5H11+ 1 71.0855 -0.94
  81.0699 C6H9+ 1 81.0699 0.78
  83.0491 C5H7O+ 1 83.0491 -0.14
  83.0856 C6H11+ 1 83.0855 0.88
  85.0646 C5H9O+ 1 85.0648 -2.37
  87.0441 C4H7O2+ 1 87.0441 0.28
  89.0597 C4H9O2+ 1 89.0597 0.49
  91.0543 C7H7+ 1 91.0542 0.37
  95.0492 C6H7O+ 1 95.0491 0.51
  95.0855 C7H11+ 1 95.0855 0.14
  97.0651 C6H9O+ 1 97.0648 2.87
  99.0441 C5H7O2+ 1 99.0441 0.85
  99.0805 C6H11O+ 1 99.0804 0.79
  101.0597 C5H9O2+ 1 101.0597 -0.06
  105.0697 C8H9+ 1 105.0699 -1.87
  107.0857 C8H11+ 1 107.0855 1.52
  109.0649 C7H9O+ 1 109.0648 1.36
  109.1013 C8H13+ 1 109.1012 1.22
  111.044 C6H7O2+ 1 111.0441 -0.68
  113.0597 C6H9O2+ 1 113.0597 -0.23
  119.0857 C9H11+ 1 119.0855 1.29
  121.1012 C9H13+ 1 121.1012 0.6
  123.1167 C9H15+ 1 123.1168 -0.71
  132.102 C6H14NO2+ 1 132.1019 0.42
  133.1011 C10H13+ 1 133.1012 -0.73
  135.0806 C9H11O+ 1 135.0804 1.17
  135.1165 C10H15+ 1 135.1168 -2.27
  139.0185 C10H3O+ 1 139.0178 4.96
  145.1013 C11H13+ 1 145.1012 1.12
  147.1168 C11H15+ 1 147.1168 -0.11
  149.0961 C10H13O+ 1 149.0961 0.26
  159.0805 C11H11O+ 1 159.0804 0.56
  159.1168 C12H15+ 1 159.1168 -0.04
  161.0262 C12H3N+ 1 161.026 1.18
  161.1326 C12H17+ 1 161.1325 0.64
  162.055 C9H8NO2+ 1 162.055 0.53
  162.0914 C10H12NO+ 1 162.0913 0.31
  163.0752 C10H11O2+ 1 163.0754 -1.08
  163.1121 C11H15O+ 1 163.1117 2.08
  163.1479 C12H19+ 1 163.1481 -1.15
  175.0056 C12HNO+ 1 175.0053 2.03
  175.0417 C13H5N+ 1 175.0417 0.4
  175.1482 C13H19+ 1 175.1481 0.65
  176.107 C11H14NO+ 1 176.107 0.17
  177.021 C12H3NO+ 1 177.0209 0.71
  179.0498 C13H7O+ 1 179.0491 3.51
  186.0786 C11H10N2O+ 1 186.0788 -1.1
  187.0053 C13HNO+ 1 187.0053 0.19
  188.071 C11H10NO2+ 1 188.0706 1.94
  188.1071 C12H14NO+ 1 188.107 0.48
  191.0004 C12HNO2+ 1 191.0002 0.94
  191.0364 C13H5NO+ 1 191.0366 -1.02
  191.1431 C13H19O+ 1 191.143 0.41
  201.0915 C13H13O2+ 1 201.091 2.51
  201.1019 C12H13N2O+ 1 201.1022 -1.84
  203.1427 C12H17N3+ 1 203.1417 4.98
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  55.0542 691.8 3
  57.0335 300.1 1
  57.0699 1912 9
  58.0651 748.1 3
  59.0491 2016 9
  60.0444 1637.4 7
  69.0699 473.8 2
  71.0491 736 3
  71.0855 418.2 2
  81.0699 1100.5 5
  83.0491 444 2
  83.0856 393.4 1
  85.0646 413.4 1
  87.0441 2702.2 12
  89.0597 2772.3 13
  91.0543 360.9 1
  95.0492 336.1 1
  95.0855 795.3 3
  97.0651 390.8 1
  99.0441 477.8 2
  99.0805 792.1 3
  101.0597 4114.3 19
  105.0697 647.9 3
  107.0857 634.9 3
  109.0649 306.6 1
  109.1013 1286.3 6
  111.044 2266.8 10
  113.0597 702.3 3
  119.0857 1406.3 6
  121.1012 803.8 3
  123.1167 420.3 2
  132.102 2079.8 9
  133.1011 454.3 2
  135.0806 636.9 3
  135.1165 550.9 2
  139.0185 485.6 2
  145.1013 2427.4 11
  147.1168 399.5 1
  149.0961 500.9 2
  159.0805 388.2 1
  159.1168 1701.9 8
  161.0262 2498.2 11
  161.1326 5561.1 26
  162.055 12171.1 58
  162.0914 208009.5 999
  163.0752 470.8 2
  163.1121 552.2 2
  163.1479 539.3 2
  175.0056 2357.3 11
  175.0417 1628.2 7
  175.1482 749.4 3
  176.107 20309.2 97
  177.021 514.1 2
  179.0498 496.8 2
  186.0786 477.4 2
  187.0053 5624.5 27
  188.071 563.9 2
  188.1071 4684.9 22
  191.0004 4808.6 23
  191.0364 557.5 2
  191.1431 631.4 3
  201.0915 677.4 3
  201.1019 1840.5 8
  203.1427 537.1 2
//