ACCESSION: MSBNK-Eawag-EQ358302
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-03di-0900000000-d29ff57d8f940645a04f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 -0.12
58.0652 C3H8N+ 1 58.0651 0.59
59.0492 C3H7O+ 1 59.0491 1.16
60.0444 C2H6NO+ 1 60.0444 0.33
69.0699 C5H9+ 1 69.0699 0.48
71.0492 C4H7O+ 1 71.0491 0.26
71.0855 C5H11+ 1 71.0855 0.33
74.0966 C4H12N+ 1 74.0964 2.08
81.0698 C6H9+ 1 81.0699 -0.58
83.0491 C5H7O+ 1 83.0491 0.11
83.0854 C6H11+ 1 83.0855 -1.77
85.0647 C5H9O+ 1 85.0648 -1.43
87.0441 C4H7O2+ 1 87.0441 0.39
89.0598 C4H9O2+ 1 89.0597 0.94
93.07 C7H9+ 1 93.0699 1.65
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 0.14
97.0649 C6H9O+ 1 97.0648 1.22
99.0804 C6H11O+ 1 99.0804 -0.22
101.0597 C5H9O2+ 1 101.0597 -0.36
105.0447 C6H5N2+ 1 105.0447 -0.52
105.07 C8H9+ 1 105.0699 1.27
107.0856 C8H11+ 1 107.0855 0.5
109.065 C7H9O+ 1 109.0648 1.64
109.1013 C8H13+ 1 109.1012 1.59
111.044 C6H7O2+ 1 111.0441 -0.05
111.0805 C7H11O+ 1 111.0804 0.71
113.0597 C6H9O2+ 1 113.0597 0.39
119.0857 C9H11+ 1 119.0855 1.12
121.0648 C8H9O+ 1 121.0648 0.32
121.1013 C9H13+ 1 121.1012 0.69
123.0809 C8H11O+ 1 123.0804 3.4
123.1168 C9H15+ 1 123.1168 0.11
132.102 C6H14NO2+ 1 132.1019 0.64
134.0601 C8H8NO+ 1 134.06 0.74
135.0805 C9H11O+ 1 135.0804 0.66
135.1169 C10H15+ 1 135.1168 0.47
139.0182 C10H3O+ 1 139.0178 2.65
145.1013 C11H13+ 1 145.1012 0.78
149.0963 C10H13O+ 1 149.0961 1.13
151.0053 C10HNO+ 1 151.0053 0.5
159.01 C12HN+ 1 159.0104 -1.95
159.0802 C11H11O+ 1 159.0804 -1.45
159.1171 C12H15+ 1 159.1168 1.97
160.1242 C12H16+ 1 160.1247 -2.88
161.0259 C12H3N+ 1 161.026 -0.62
161.0961 C11H13O+ 1 161.0961 0.36
161.1326 C12H17+ 1 161.1325 0.76
162.055 C9H8NO2+ 1 162.055 0.34
162.0914 C10H12NO+ 1 162.0913 0.31
163.0753 C10H11O2+ 1 163.0754 -0.04
163.112 C11H15O+ 1 163.1117 1.77
173.0964 C12H13O+ 1 173.0961 1.96
175.0055 C12HNO+ 1 175.0053 1.4
175.0418 C13H5N+ 1 175.0417 1.08
175.148 C13H19+ 1 175.1481 -0.73
176.0707 C10H10NO2+ 1 176.0706 0.65
176.107 C11H14NO+ 1 176.107 0.34
177.0212 C12H3NO+ 1 177.0209 1.44
179.0493 C13H7O+ 1 179.0491 0.89
186.0789 C11H10N2O+ 1 186.0788 0.51
187.0056 C13HNO+ 1 187.0053 1.74
188.0707 C11H10NO2+ 1 188.0706 0.29
188.107 C12H14NO+ 1 188.107 0.26
189.0209 C13H3NO+ 1 189.0209 -0.24
190.0865 C11H12NO2+ 1 190.0863 1.13
191.0005 C12HNO2+ 1 191.0002 1.57
191.0367 C13H5NO+ 1 191.0366 0.65
191.1431 C13H19O+ 1 191.143 0.31
201.0918 C13H13O2+ 1 201.091 4.15
201.1019 C12H13N2O+ 1 201.1022 -1.54
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
55.0542 1888.1 9
57.0699 1874.6 9
58.0652 2768.5 13
59.0492 2385.7 11
60.0444 2605.7 13
69.0699 735.6 3
71.0492 773 3
71.0855 1548.3 7
74.0966 386.7 1
81.0698 1341.8 6
83.0491 713.8 3
83.0854 533.7 2
85.0647 682.7 3
87.0441 1787.6 8
89.0598 2855.4 14
93.07 1475.7 7
95.0491 1329.1 6
95.0855 1564.4 7
97.0649 472.5 2
99.0804 561.7 2
101.0597 2870 14
105.0447 484.2 2
105.07 1438.4 7
107.0856 1374.3 6
109.065 448.1 2
109.1013 2140.1 10
111.044 3109.2 15
111.0805 365.8 1
113.0597 1377.1 6
119.0857 2404.3 12
121.0648 779.4 3
121.1013 2759.7 13
123.0809 486.6 2
123.1168 688.1 3
132.102 2006 10
134.0601 468.5 2
135.0805 613.8 3
135.1169 1357.7 6
139.0182 637.9 3
145.1013 2520.7 12
149.0963 377 1
151.0053 350.1 1
159.01 2253.2 11
159.0802 468.2 2
159.1171 2300 11
160.1242 321 1
161.0259 4123.2 20
161.0961 483 2
161.1326 5347.4 26
162.055 28480.4 142
162.0914 199778.7 999
163.0753 499.3 2
163.112 678.4 3
173.0964 614.3 3
175.0055 1260.4 6
175.0418 403.4 2
175.148 400.5 2
176.0707 3044.8 15
176.107 25977.3 129
177.0212 1452.3 7
179.0493 611.4 3
186.0789 482.2 2
187.0056 2218.5 11
188.0707 1983.7 9
188.107 9612.6 48
189.0209 584.4 2
190.0865 637.8 3
191.0005 2044.4 10
191.0367 1663.5 8
191.1431 1353.3 6
201.0918 489.3 2
201.1019 1969.1 9
//
