ACCESSION: MSBNK-Eawag-EQ358306
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0002-3900000000-3303f7fb6ce0c7a7688d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
53.0021 C3HO+ 1 53.0022 -1.72
53.0386 C4H5+ 1 53.0386 0.82
55.0178 C3H3O+ 1 55.0178 -0.38
55.0543 C4H7+ 1 55.0542 0.61
56.0494 C3H6N+ 1 56.0495 -0.99
57.0699 C4H9+ 1 57.0699 -0.12
58.065 C3H8N+ 1 58.0651 -1.3
59.0491 C3H7O+ 1 59.0491 -0.53
60.0445 C2H6NO+ 1 60.0444 1.33
63.0229 C5H3+ 1 63.0229 -0.9
65.0386 C5H5+ 1 65.0386 0.51
67.0542 C5H7+ 1 67.0542 0.05
69.0334 C4H5O+ 1 69.0335 -1.18
69.0698 C5H9+ 1 69.0699 -1.26
77.0385 C6H5+ 1 77.0386 -1.51
79.0542 C6H7+ 1 79.0542 0.04
81.0337 C5H5O+ 1 81.0335 2.7
81.0573 C5H7N+ 1 81.0573 -0.25
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.5
86.0963 C5H12N+ 1 86.0964 -1.23
91.0543 C7H7+ 1 91.0542 0.7
93.07 C7H9+ 1 93.0699 0.89
94.0651 C6H8N+ 1 94.0651 -0.59
95.0492 C6H7O+ 1 95.0491 0.62
95.0855 C7H11+ 1 95.0855 -0.18
97.0077 C8H+ 1 97.0073 3.95
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 0.62
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.6
106.0652 C7H8N+ 1 106.0651 0.23
107.0493 C7H7O+ 1 107.0491 1.39
107.073 C7H9N+ 1 107.073 0.83
107.0856 C8H11+ 1 107.0855 0.87
109.065 C7H9O+ 1 109.0648 2.28
111.044 C6H7O2+ 1 111.0441 -0.59
115.0542 C9H7+ 1 115.0542 0.03
116.0621 C9H8+ 1 116.0621 0.59
117.0572 C8H7N+ 1 117.0573 -0.86
117.0699 C9H9+ 1 117.0699 0.11
118.0651 C8H8N+ 1 118.0651 -0.47
119.0731 C8H9N+ 1 119.073 0.92
119.0856 C9H11+ 1 119.0855 0.87
120.0807 C8H10N+ 1 120.0808 -0.3
121.0286 C7H5O2+ 1 121.0284 1.52
121.0649 C8H9O+ 1 121.0648 1.06
121.1011 C9H13+ 1 121.1012 -0.96
123.0806 C8H11O+ 1 123.0804 1.53
128.062 C10H8+ 1 128.0621 -0.09
129.0701 C10H9+ 1 129.0699 1.34
130.0653 C9H8N+ 1 130.0651 1.19
130.0778 C10H10+ 1 130.0777 0.76
131.049 C9H7O+ 1 131.0491 -1.08
131.0727 C9H9N+ 1 131.073 -1.76
131.0855 C10H11+ 1 131.0855 0.02
132.0808 C9H10N+ 1 132.0808 0.03
133.0523 C8H7NO+ 1 133.0522 1.01
133.0648 C9H9O+ 1 133.0648 0.37
133.1013 C10H13+ 1 133.1012 0.62
134.0601 C8H8NO+ 1 134.06 0.37
134.0967 C9H12N+ 1 134.0964 1.67
135.0679 C8H9NO+ 1 135.0679 0.63
135.0804 C9H11O+ 1 135.0804 -0.53
135.1167 C10H15+ 1 135.1168 -0.79
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.76
143.0857 C11H11+ 1 143.0855 1.49
144.0808 C10H10N+ 1 144.0808 0.03
145.0649 C10H9O+ 1 145.0648 0.75
145.0886 C10H11N+ 1 145.0886 0.06
145.1012 C11H13+ 1 145.1012 0.37
146.0601 C9H8NO+ 1 146.06 0.41
147.0679 C9H9NO+ 1 147.0679 0.3
148.0756 C9H10NO+ 1 148.0757 -0.68
155.0606 C10H7N2+ 1 155.0604 1.71
155.0855 C12H11+ 1 155.0855 -0.04
157.1012 C12H13+ 1 157.1012 0.21
158.0602 C10H8NO+ 1 158.06 0.88
159.0683 C10H9NO+ 1 159.0679 2.8
159.0807 C11H11O+ 1 159.0804 1.37
159.1173 C12H15+ 1 159.1168 2.91
160.0758 C10H10NO+ 1 160.0757 0.62
161.0837 C10H11NO+ 1 161.0835 0.96
162.0551 C9H8NO2+ 1 162.055 0.65
162.0914 C10H12NO+ 1 162.0913 0.49
170.109 C13H14+ 1 170.109 0.17
172.0758 C11H10NO+ 1 172.0757 0.81
173.0837 C11H11NO+ 1 173.0835 1.12
173.096 C12H13O+ 1 173.0961 -0.41
176.1068 C11H14NO+ 1 176.107 -1.14
187.112 C13H15O+ 1 187.1117 1.17
188.1069 C12H14NO+ 1 188.107 -0.64
203.1426 C12H17N3+ 1 203.1417 4.44
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
51.0228 604.3 9
53.0021 1312.5 20
53.0386 3645.3 55
55.0178 1746 26
55.0543 13843.6 211
56.0494 537.9 8
57.0699 1840.3 28
58.065 1748.2 26
59.0491 2095 32
60.0445 2223.9 34
63.0229 339.7 5
65.0386 5200.5 79
67.0542 6176.8 94
69.0334 1870.8 28
69.0698 2063.8 31
77.0385 2537.1 38
79.0542 14392.3 220
81.0337 357.4 5
81.0573 360.6 5
81.0699 4588.6 70
83.0491 3746.2 57
86.0963 615.6 9
91.0543 20469.8 313
93.07 9221.1 141
94.0651 368.6 5
95.0492 7395.4 113
95.0855 1995.4 30
97.0077 3700 56
103.0542 4621.3 70
104.0495 467.6 7
105.0448 5640.6 86
105.0699 16728.2 255
106.0652 7489 114
107.0493 2917.9 44
107.073 2345 35
107.0856 3384.7 51
109.065 550.5 8
111.044 404 6
115.0542 3096.7 47
116.0621 1153.2 17
117.0572 776.3 11
117.0699 5698.3 87
118.0651 2075.6 31
119.0731 1232.6 18
119.0856 9941.5 152
120.0807 671 10
121.0286 454.7 6
121.0649 4582.4 70
121.1011 2537.2 38
123.0806 341 5
128.062 2025.1 30
129.0701 3444.1 52
130.0653 626.1 9
130.0778 1638.4 25
131.049 1381.9 21
131.0727 590.8 9
131.0855 3154.5 48
132.0808 1229 18
133.0523 1673.9 25
133.0648 583.5 8
133.1013 7574.6 115
134.0601 28968.6 443
134.0967 3634.3 55
135.0679 312.1 4
135.0804 1341.9 20
135.1167 554 8
141.0699 1331 20
142.0778 1247 19
143.0857 1390.5 21
144.0808 1848.8 28
145.0649 1644 25
145.0886 1263.5 19
145.1012 5561.5 85
146.0601 27926.4 427
147.0679 65294.7 999
148.0756 2182 33
155.0606 515.5 7
155.0855 1217.2 18
157.1012 378.6 5
158.0602 503.3 7
159.0683 460.8 7
159.0807 573.4 8
159.1173 329.4 5
160.0758 15267.4 233
161.0837 14862 227
162.0551 5089.9 77
162.0914 10892.3 166
170.109 313.2 4
172.0758 5205 79
173.0837 7024.1 107
173.096 1477.6 22
176.1068 631.5 9
187.112 407.7 6
188.1069 500.2 7
203.1426 385.9 5
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