ACCESSION: MSBNK-Eawag-EQ358304
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-1900000000-3dbcba010f4125ac7135
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -0.75
55.0543 C4H7+ 1 55.0542 0.61
56.0494 C3H6N+ 1 56.0495 -0.99
57.0335 C3H5O+ 1 57.0335 -0.72
57.0699 C4H9+ 1 57.0699 0.41
58.0652 C3H8N+ 1 58.0651 1.45
59.0491 C3H7O+ 1 59.0491 -0.53
60.0444 C2H6NO+ 1 60.0444 0.66
67.0542 C5H7+ 1 67.0542 0.2
69.0334 C4H5O+ 1 69.0335 -1.03
69.0699 C5H9+ 1 69.0699 -0.1
71.049 C4H7O+ 1 71.0491 -2.27
77.0383 C6H5+ 1 77.0386 -3.07
79.0542 C6H7+ 1 79.0542 -0.72
81.0699 C6H9+ 1 81.0699 0.29
83.0491 C5H7O+ 1 83.0491 -0.02
85.0648 C5H9O+ 1 85.0648 0.57
86.0964 C5H12N+ 1 86.0964 -0.42
87.0441 C4H7O2+ 1 87.0441 0.39
91.0543 C7H7+ 1 91.0542 0.37
93.07 C7H9+ 1 93.0699 1.32
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.45
97.0076 C8H+ 1 97.0073 3.75
97.0651 C6H9O+ 1 97.0648 3.59
101.0598 C5H9O2+ 1 101.0597 0.63
105.0448 C6H5N2+ 1 105.0447 0.43
105.07 C8H9+ 1 105.0699 0.89
107.0491 C7H7O+ 1 107.0491 -0.76
107.0854 C8H11+ 1 107.0855 -0.81
109.0649 C7H9O+ 1 109.0648 0.54
109.1013 C8H13+ 1 109.1012 0.76
111.0233 C9H3+ 1 111.0229 2.91
111.044 C6H7O2+ 1 111.0441 -0.59
113.0596 C6H9O2+ 1 113.0597 -0.67
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.7
121.0286 C7H5O2+ 1 121.0284 1.44
121.0649 C8H9O+ 1 121.0648 1.31
121.1012 C9H13+ 1 121.1012 0.19
123.0803 C8H11O+ 1 123.0804 -0.91
127.0755 C7H11O2+ 1 127.0754 1.37
129.07 C10H9+ 1 129.0699 0.72
131.0857 C10H11+ 1 131.0855 1.63
132.0808 C9H10N+ 1 132.0808 0.18
133.0649 C9H9O+ 1 133.0648 0.44
133.1012 C10H13+ 1 133.1012 0.4
134.0601 C8H8NO+ 1 134.06 0.3
134.0965 C9H12N+ 1 134.0964 0.33
135.0805 C9H11O+ 1 135.0804 0.66
135.1169 C10H15+ 1 135.1168 0.76
141.0702 C11H9+ 1 141.0699 2.22
142.0778 C11H10+ 1 142.0777 0.41
143.0856 C11H11+ 1 143.0855 0.65
144.0806 C10H10N+ 1 144.0808 -1.22
145.0646 C10H9O+ 1 145.0648 -1.32
145.0888 C10H11N+ 1 145.0886 1.37
145.1013 C11H13+ 1 145.1012 0.99
146.06 C9H8NO+ 1 146.06 -0.55
147.0679 C9H9NO+ 1 147.0679 0.3
147.1169 C11H15+ 1 147.1168 0.56
148.0756 C9H10NO+ 1 148.0757 -0.61
149.0961 C10H13O+ 1 149.0961 0.33
155.0596 C10H7N2+ 1 155.0604 -4.93
155.0856 C12H11+ 1 155.0855 0.73
157.1011 C12H13+ 1 157.1012 -0.23
158.0727 C11H10O+ 1 158.0726 0.47
159.0804 C11H11O+ 1 159.0804 -0.45
159.117 C12H15+ 1 159.1168 0.9
160.0758 C10H10NO+ 1 160.0757 0.75
160.1124 C11H14N+ 1 160.1121 1.84
160.1247 C12H16+ 1 160.1247 0.18
161.0836 C10H11NO+ 1 161.0835 0.65
161.096 C11H13O+ 1 161.0961 -0.63
161.1325 C12H17+ 1 161.1325 0.02
162.0551 C9H8NO2+ 1 162.055 0.65
162.0914 C10H12NO+ 1 162.0913 0.37
163.1119 C11H15O+ 1 163.1117 0.67
170.1091 C13H14+ 1 170.109 0.87
173.0837 C11H11NO+ 1 173.0835 1.3
173.096 C12H13O+ 1 173.0961 -0.76
173.1327 C13H17+ 1 173.1325 1.46
174.0914 C11H12NO+ 1 174.0913 0.46
175.1116 C12H15O+ 1 175.1117 -0.92
175.1482 C13H19+ 1 175.1481 0.42
176.0707 C10H10NO2+ 1 176.0706 0.26
176.1071 C11H14NO+ 1 176.107 0.57
177.0211 C12H3NO+ 1 177.0209 1.04
186.0782 C11H10N2O+ 1 186.0788 -3.25
187.1119 C13H15O+ 1 187.1117 1.01
188.0706 C11H10NO2+ 1 188.0706 -0.13
188.1071 C12H14NO+ 1 188.107 0.58
188.1199 C13H16O+ 1 188.1196 1.77
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
53.0385 1323.9 12
55.0178 1245.2 12
55.0543 10053.9 97
56.0494 514.2 4
57.0335 491.4 4
57.0699 4605.3 44
58.0652 2470 23
59.0491 1532.6 14
60.0444 2384 23
67.0542 4061.7 39
69.0334 1457.1 14
69.0699 5189.8 50
71.049 395.3 3
77.0383 461.1 4
79.0542 4648.4 44
81.0699 6515.2 62
83.0491 5951.2 57
85.0648 538.1 5
86.0964 1594.1 15
87.0441 547.5 5
91.0543 3330.8 32
93.07 6173.7 59
95.0492 4813.2 46
95.0856 3165.2 30
97.0076 663.2 6
97.0651 391.7 3
101.0598 1699.3 16
105.0448 2819.7 27
105.07 8864.8 85
107.0491 407.8 3
107.0854 5526.1 53
109.0649 1367.2 13
109.1013 1283.4 12
111.0233 1306.9 12
111.044 2922.7 28
113.0596 1225 11
117.0699 2184.2 21
119.0856 11841.7 114
121.0286 610 5
121.0649 2362.3 22
121.1012 10820 104
123.0803 1697.8 16
127.0755 650.1 6
129.07 560.5 5
131.0857 3716 35
132.0808 579.5 5
133.0649 744.7 7
133.1012 10107.4 97
134.0601 17847.7 172
134.0965 4023.7 38
135.0805 1979.4 19
135.1169 2537.1 24
141.0702 316.3 3
142.0778 338.7 3
143.0856 1488.5 14
144.0806 489.4 4
145.0646 593.2 5
145.0888 406.8 3
145.1013 3615.1 34
146.06 1229.6 11
147.0679 43427 419
147.1169 3518.2 33
148.0756 3514.3 33
149.0961 764.6 7
155.0596 334.1 3
155.0856 431.5 4
157.1011 643.7 6
158.0727 301.1 2
159.0804 773.8 7
159.117 2427.8 23
160.0758 4370.8 42
160.1124 491.9 4
160.1247 551.9 5
161.0836 16698.8 161
161.096 3744.7 36
161.1325 7351.3 70
162.0551 44784.7 432
162.0914 103513.1 999
163.1119 1273.2 12
170.1091 2112.2 20
173.0837 5382.7 51
173.096 776.2 7
173.1327 622.5 6
174.0914 475.2 4
175.1116 494.4 4
175.1482 2623.2 25
176.0707 2115.4 20
176.1071 17245.2 166
177.0211 584.1 5
186.0782 381.8 3
187.1119 2255.7 21
188.0706 1394.9 13
188.1071 7343.3 70
188.1199 1929.9 18
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