ACCESSION: MSBNK-Eawag-EQ358305
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-01pk-2900000000-c31fc90b18e9b2eeef24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.57
55.0543 C4H7+ 1 55.0542 0.79
56.0494 C3H6N+ 1 56.0495 -0.99
57.0699 C4H9+ 1 57.0699 0.58
58.0651 C3H8N+ 1 58.0651 -0.96
59.0491 C3H7O+ 1 59.0491 -0.87
60.0443 C2H6NO+ 1 60.0444 -1.17
65.0386 C5H5+ 1 65.0386 -0.1
67.0543 C5H7+ 1 67.0542 0.8
69.0335 C4H5O+ 1 69.0335 0.71
69.0699 C5H9+ 1 69.0699 -0.1
77.0383 C6H5+ 1 77.0386 -3.33
78.0462 C6H6+ 1 78.0464 -2.71
79.0542 C6H7+ 1 79.0542 -0.08
81.0334 C5H5O+ 1 81.0335 -1.25
81.0699 C6H9+ 1 81.0699 0.16
83.0491 C5H7O+ 1 83.0491 -0.26
83.0855 C6H11+ 1 83.0855 -0.32
85.065 C5H9O+ 1 85.0648 2.81
86.0963 C5H12N+ 1 86.0964 -1.35
87.044 C4H7O2+ 1 87.0441 -0.64
91.0543 C7H7+ 1 91.0542 0.37
93.07 C7H9+ 1 93.0699 0.79
94.0651 C6H8N+ 1 94.0651 -0.27
95.0492 C6H7O+ 1 95.0491 0.41
95.0855 C7H11+ 1 95.0855 -0.07
97.0076 C8H+ 1 97.0073 3.54
99.044 C5H7O2+ 1 99.0441 -0.77
103.0543 C8H7+ 1 103.0542 0.61
105.0448 C6H5N2+ 1 105.0447 0.72
105.0699 C8H9+ 1 105.0699 0.6
106.0651 C7H8N+ 1 106.0651 0.04
107.0491 C7H7O+ 1 107.0491 -0.01
107.0729 C7H9N+ 1 107.073 -0.19
107.0855 C8H11+ 1 107.0855 -0.06
109.0649 C7H9O+ 1 109.0648 1.27
111.0233 C9H3+ 1 111.0229 3.18
111.0441 C6H7O2+ 1 111.0441 0.31
113.0596 C6H9O2+ 1 113.0597 -0.58
115.0543 C9H7+ 1 115.0542 0.29
116.0625 C9H8+ 1 116.0621 4.04
117.0572 C8H7N+ 1 117.0573 -0.95
117.0699 C9H9+ 1 117.0699 0.28
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 0.29
121.0284 C7H5O2+ 1 121.0284 -0.3
121.0649 C8H9O+ 1 121.0648 0.48
121.1012 C9H13+ 1 121.1012 0.44
123.0804 C8H11O+ 1 123.0804 -0.09
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 0.18
130.0651 C9H8N+ 1 130.0651 -0.35
130.0777 C10H10+ 1 130.0777 -0.24
131.0492 C9H7O+ 1 131.0491 0.75
131.0856 C10H11+ 1 131.0855 0.94
132.0808 C9H10N+ 1 132.0808 -0.04
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 0.25
134.0601 C8H8NO+ 1 134.06 0.3
134.0965 C9H12N+ 1 134.0964 0.55
135.0677 C8H9NO+ 1 135.0679 -0.93
135.0805 C9H11O+ 1 135.0804 0.66
135.1169 C10H15+ 1 135.1168 0.76
141.0702 C11H9+ 1 141.0699 2.01
142.078 C11H10+ 1 142.0777 1.89
143.0857 C11H11+ 1 143.0855 1.21
144.0811 C10H10N+ 1 144.0808 2.18
145.0649 C10H9O+ 1 145.0648 0.4
145.0886 C10H11N+ 1 145.0886 0.2
145.1013 C11H13+ 1 145.1012 1.12
146.0602 C9H8NO+ 1 146.06 0.89
147.0679 C9H9NO+ 1 147.0679 0.44
148.0758 C9H10NO+ 1 148.0757 0.54
155.0602 C10H7N2+ 1 155.0604 -1
155.0858 C12H11+ 1 155.0855 1.63
157.1012 C12H13+ 1 157.1012 0.4
159.0806 C11H11O+ 1 159.0804 1.25
159.117 C12H15+ 1 159.1168 1.09
160.0758 C10H10NO+ 1 160.0757 0.5
160.1122 C11H14N+ 1 160.1121 0.84
160.1247 C12H16+ 1 160.1247 -0.01
161.0836 C10H11NO+ 1 161.0835 0.65
161.0959 C11H13O+ 1 161.0961 -1
161.1325 C12H17+ 1 161.1325 0.39
162.0551 C9H8NO2+ 1 162.055 0.65
162.0914 C10H12NO+ 1 162.0913 0.49
163.1121 C11H15O+ 1 163.1117 2.08
170.1093 C13H14+ 1 170.109 1.52
172.0757 C11H10NO+ 1 172.0757 -0.18
173.0836 C11H11NO+ 1 173.0835 0.66
173.0962 C12H13O+ 1 173.0961 0.63
174.0912 C11H12NO+ 1 174.0913 -0.98
175.1121 C12H15O+ 1 175.1117 1.82
175.1479 C13H19+ 1 175.1481 -1.07
176.0705 C10H10NO2+ 1 176.0706 -0.65
176.1072 C11H14NO+ 1 176.107 1.19
187.1119 C13H15O+ 1 187.1117 0.95
188.107 C12H14NO+ 1 188.107 0.1
188.1198 C13H16O+ 1 188.1196 1.29
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
51.0229 573.7 8
53.0386 1984.6 27
55.0178 697.4 9
55.0543 12690.5 177
56.0494 478.5 6
57.0699 2447 34
58.0651 1871.3 26
59.0491 1992.1 27
60.0443 1630.6 22
65.0386 1404.9 19
67.0543 4909.8 68
69.0335 671.3 9
69.0699 4492.6 62
77.0383 361.2 5
78.0462 343.8 4
79.0542 8090.7 112
81.0334 420.1 5
81.0699 6014.9 83
83.0491 5272.4 73
83.0855 367.1 5
85.065 407.2 5
86.0963 640.6 8
87.044 350.3 4
91.0543 8890.2 124
93.07 8791.9 122
94.0651 311.3 4
95.0492 4858.1 67
95.0855 2116 29
97.0076 2120.5 29
99.044 330.2 4
103.0543 2197.7 30
105.0448 3033.6 42
105.0699 12795.6 178
106.0651 2128.8 29
107.0491 1488.8 20
107.0729 1245.5 17
107.0855 5803.9 81
109.0649 2161.5 30
111.0233 369.6 5
111.0441 1443.2 20
113.0596 397 5
115.0543 2148.8 30
116.0625 313.2 4
117.0572 507.6 7
117.0699 3079.2 42
119.0856 12559 175
120.0808 1228.8 17
121.0284 1663.5 23
121.0649 3936.4 54
121.1012 7143.6 99
123.0804 499 6
128.0621 1149.1 16
129.0699 2957.8 41
130.0651 567.6 7
130.0777 728.7 10
131.0492 763.4 10
131.0856 3625.2 50
132.0808 1399 19
133.0648 1338.6 18
133.1012 9833.4 137
134.0601 32233.1 450
134.0965 5872.1 81
135.0677 1349.2 18
135.0805 1390.6 19
135.1169 1276.3 17
141.0702 393.4 5
142.078 594.1 8
143.0857 1215.7 16
144.0811 683.2 9
145.0649 1613.3 22
145.0886 1364.8 19
145.1013 4053.1 56
146.0602 10041.9 140
147.0679 71551.8 999
148.0758 3331.2 46
155.0602 429.8 6
155.0858 605.1 8
157.1012 382.6 5
159.0806 1288.9 17
159.117 630.4 8
160.0758 7912.8 110
160.1122 581.1 8
160.1247 640.4 8
161.0836 20371.5 284
161.0959 2194 30
161.1325 3293.3 45
162.0551 17595.5 245
162.0914 42294.6 590
163.1121 341 4
170.1093 1621.6 22
172.0757 1848.7 25
173.0836 8054.5 112
173.0962 1591.1 22
174.0912 450.4 6
175.1121 447.7 6
175.1479 689.3 9
176.0705 1318.3 18
176.1072 4584.6 64
187.1119 1453.3 20
188.107 3065.4 42
188.1198 568 7
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