ACCESSION: MSBNK-Eawag-EQ358303
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-1900000000-7afe41294305f5c1d010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.7
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 0.76
58.0652 C3H8N+ 1 58.0651 0.94
59.0492 C3H7O+ 1 59.0491 0.83
60.0444 C2H6NO+ 1 60.0444 0.16
67.0542 C5H7+ 1 67.0542 -0.7
69.0334 C4H5O+ 1 69.0335 -1.61
69.0699 C5H9+ 1 69.0699 0.19
71.0491 C4H7O+ 1 71.0491 -0.72
71.0855 C5H11+ 1 71.0855 0.05
74.0965 C4H12N+ 1 74.0964 1.54
79.0542 C6H7+ 1 79.0542 -0.97
81.0699 C6H9+ 1 81.0699 0.29
83.0491 C5H7O+ 1 83.0491 -0.14
83.0855 C6H11+ 1 83.0855 -0.32
85.0648 C5H9O+ 1 85.0648 -0.13
86.0964 C5H12N+ 1 86.0964 -0.42
87.0442 C4H7O2+ 1 87.0441 1.08
89.0597 C4H9O2+ 1 89.0597 -0.18
91.0542 C7H7+ 1 91.0542 0.04
93.07 C7H9+ 1 93.0699 1
95.0492 C6H7O+ 1 95.0491 1.04
95.0855 C7H11+ 1 95.0855 0.24
97.0076 C8H+ 1 97.0073 2.92
97.0647 C6H9O+ 1 97.0648 -1.25
99.044 C5H7O2+ 1 99.0441 -0.36
99.0804 C6H11O+ 1 99.0804 -0.22
101.0598 C5H9O2+ 1 101.0597 0.73
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 -0.06
107.0856 C8H11+ 1 107.0855 0.87
109.0648 C7H9O+ 1 109.0648 -0.38
109.1011 C8H13+ 1 109.1012 -0.8
111.0233 C9H3+ 1 111.0229 2.91
111.0441 C6H7O2+ 1 111.0441 0.4
111.0804 C7H11O+ 1 111.0804 -0.28
113.0597 C6H9O2+ 1 113.0597 -0.05
117.0699 C9H9+ 1 117.0699 -0.06
119.0856 C9H11+ 1 119.0855 0.53
121.0649 C8H9O+ 1 121.0648 1.06
121.1013 C9H13+ 1 121.1012 0.85
123.0805 C8H11O+ 1 123.0804 0.8
123.1166 C9H15+ 1 123.1168 -1.68
127.0752 C7H11O2+ 1 127.0754 -1.39
131.0855 C10H11+ 1 131.0855 -0.13
132.0811 C9H10N+ 1 132.0808 2.46
132.1019 C6H14NO2+ 1 132.1019 0.04
133.1011 C10H13+ 1 133.1012 -0.43
134.0601 C8H8NO+ 1 134.06 0.15
134.0964 C9H12N+ 1 134.0964 -0.04
135.0805 C9H11O+ 1 135.0804 0.51
135.1169 C10H15+ 1 135.1168 0.24
139.0185 C10H3O+ 1 139.0178 4.45
143.0858 C11H11+ 1 143.0855 1.91
145.1011 C11H13+ 1 145.1012 -0.32
147.0678 C9H9NO+ 1 147.0679 -0.51
147.1168 C11H15+ 1 147.1168 0.09
148.0758 C9H10NO+ 1 148.0757 0.74
149.0962 C10H13O+ 1 149.0961 0.86
151.0052 C10HNO+ 1 151.0053 -0.5
159.0108 C12HN+ 1 159.0104 2.64
159.0803 C11H11O+ 1 159.0804 -0.76
159.117 C12H15+ 1 159.1168 1.09
160.0756 C10H10NO+ 1 160.0757 -0.5
161.0262 C12H3N+ 1 161.026 0.93
161.0836 C10H11NO+ 1 161.0835 0.71
161.0962 C11H13O+ 1 161.0961 0.92
161.1327 C12H17+ 1 161.1325 1.14
162.055 C9H8NO2+ 1 162.055 0.46
162.0914 C10H12NO+ 1 162.0913 0.49
163.0755 C10H11O2+ 1 163.0754 0.7
163.1117 C11H15O+ 1 163.1117 -0.25
163.1484 C12H19+ 1 163.1481 1.49
173.0832 C11H11NO+ 1 173.0835 -2
173.0958 C12H13O+ 1 173.0961 -1.57
173.1329 C13H17+ 1 173.1325 2.21
174.0914 C11H12NO+ 1 174.0913 0.46
175.0047 C12HNO+ 1 175.0053 -3.29
175.1483 C13H19+ 1 175.1481 1.27
176.0705 C10H10NO2+ 1 176.0706 -0.6
176.1071 C11H14NO+ 1 176.107 0.51
177.0212 C12H3NO+ 1 177.0209 1.61
186.0787 C11H10N2O+ 1 186.0788 -0.18
187.1119 C13H15O+ 1 187.1117 0.69
188.0705 C11H10NO2+ 1 188.0706 -0.77
188.1071 C12H14NO+ 1 188.107 0.58
189.0207 C13H3NO+ 1 189.0209 -1.19
190.0864 C11H12NO2+ 1 190.0863 0.82
191 C12HNO2+ 1 191.0002 -0.94
201.1018 C12H13N2O+ 1 201.1022 -2.09
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
53.0387 1133.4 6
55.0542 4887.2 27
57.0699 4308.6 24
58.0652 3219.8 18
59.0492 3209.8 18
60.0444 2198.5 12
67.0542 2035 11
69.0334 731 4
69.0699 3239.7 18
71.0491 1509.4 8
71.0855 505.2 2
74.0965 349.6 2
79.0542 1281.3 7
81.0699 3495.2 20
83.0491 4086.5 23
83.0855 423.7 2
85.0648 624 3
86.0964 628.9 3
87.0442 1608.5 9
89.0597 623.3 3
91.0542 635.6 3
93.07 2478.2 14
95.0492 3082.6 17
95.0855 3322.6 19
97.0076 328.3 1
97.0647 421.1 2
99.044 619 3
99.0804 312.1 1
101.0598 4011.3 22
105.0448 2262.4 12
105.0699 4312.4 24
107.0856 3229.8 18
109.0648 482.7 2
109.1011 2341.9 13
111.0233 634.1 3
111.0441 5287.9 30
111.0804 351.9 2
113.0597 1187.8 6
117.0699 672.8 3
119.0856 6039.4 34
121.0649 1685.8 9
121.1013 6637.3 37
123.0805 1333.9 7
123.1166 444.3 2
127.0752 392.1 2
131.0855 2099.2 12
132.0811 366.6 2
132.1019 1422 8
133.1011 3950.1 22
134.0601 3944.9 22
134.0964 555.2 3
135.0805 1444.6 8
135.1169 1220.9 6
139.0185 475.9 2
143.0858 513.5 2
145.1011 4025.4 23
147.0678 6795.9 38
147.1168 707.7 4
148.0758 2164.2 12
149.0962 1213.1 6
151.0052 501.5 2
159.0108 1766.8 10
159.0803 743.1 4
159.117 2149.2 12
160.0756 1686.9 9
161.0262 3077.7 17
161.0836 5270 30
161.0962 2222.7 12
161.1327 6078.5 34
162.055 59522.7 340
162.0914 174570.3 999
163.0755 733.2 4
163.1117 1587.8 9
163.1484 300.4 1
173.0832 1294.5 7
173.0958 645.4 3
173.1329 677.1 3
174.0914 476.2 2
175.0047 415.3 2
175.1483 2360.8 13
176.0705 3793.2 21
176.1071 30515.2 174
177.0212 1560.7 8
186.0787 449.9 2
187.1119 478.5 2
188.0705 1876.7 10
188.1071 13346.9 76
189.0207 646 3
190.0864 1464.3 8
191 346.3 1
201.1018 334.9 1
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