ACCESSION: MSBNK-Eawag-EQ358308
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014m-8900000000-dac96af581b7b96da670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.01
55.0178 C3H3O+ 1 55.0178 -0.75
55.0543 C4H7+ 1 55.0542 0.42
63.0229 C5H3+ 1 63.0229 -1.06
65.0386 C5H5+ 1 65.0386 0.21
66.0465 C5H6+ 1 66.0464 1.34
67.0416 C4H5N+ 1 67.0417 -1.05
67.0542 C5H7+ 1 67.0542 -0.55
68.0131 C3H2NO+ 1 68.0131 -0.59
75.0229 C6H3+ 1 75.0229 0.31
77.0385 C6H5+ 1 77.0386 -0.47
78.0339 C5H4N+ 1 78.0338 1.47
78.0464 C6H6+ 1 78.0464 -0.66
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.44
81.0334 C5H5O+ 1 81.0335 -0.76
81.0573 C5H7N+ 1 81.0573 -0.5
81.0697 C6H9+ 1 81.0699 -1.81
89.0387 C7H5+ 1 89.0386 0.82
90.0466 C7H6+ 1 90.0464 1.87
91.0543 C7H7+ 1 91.0542 0.7
92.0495 C6H6N+ 1 92.0495 0.16
93.0701 C7H9+ 1 93.0699 2.18
94.0654 C6H8N+ 1 94.0651 2.81
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.21
97.0076 C8H+ 1 97.0073 3.23
102.0466 C8H6+ 1 102.0464 1.75
103.0542 C8H7+ 1 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 -0.05
105.0448 C6H5N2+ 1 105.0447 1.1
105.0699 C8H9+ 1 105.0699 0.22
106.0652 C7H8N+ 1 106.0651 0.42
107.0491 C7H7O+ 1 107.0491 -0.01
115.0543 C9H7+ 1 115.0542 0.55
116.0496 C8H6N+ 1 116.0495 1.07
116.0622 C9H8+ 1 116.0621 0.85
117.0574 C8H7N+ 1 117.0573 0.51
117.0699 C9H9+ 1 117.0699 0.03
118.0652 C8H8N+ 1 118.0651 0.29
119.0491 C8H7O+ 1 119.0491 -0.01
127.0542 C10H7+ 1 127.0542 -0.29
128.0495 C9H6N+ 1 128.0495 0.5
128.0621 C10H8+ 1 128.0621 0.61
129.0699 C10H9+ 1 129.0699 0.49
130.0651 C9H8N+ 1 130.0651 -0.04
131.0492 C9H7O+ 1 131.0491 0.14
131.0732 C9H9N+ 1 131.073 1.75
131.0854 C10H11+ 1 131.0855 -1.2
132.0445 C8H6NO+ 1 132.0444 0.45
132.0809 C9H10N+ 1 132.0808 0.64
133.0521 C8H7NO+ 1 133.0522 -0.57
134.0599 C8H8NO+ 1 134.06 -0.67
141.07 C11H9+ 1 141.0699 1.16
143.0731 C10H9N+ 1 143.073 1.32
144.0442 C9H6NO+ 1 144.0444 -1.18
144.0809 C10H10N+ 1 144.0808 0.93
145.0524 C9H7NO+ 1 145.0522 1.62
145.0649 C10H9O+ 1 145.0648 0.68
146.0601 C9H8NO+ 1 146.06 0.48
147.0678 C9H9NO+ 1 147.0679 -0.65
153.0703 C12H9+ 1 153.0699 2.96
154.0655 C11H8N+ 1 154.0651 2.43
155.0603 C10H7N2+ 1 155.0604 -0.35
159.0682 C10H9NO+ 1 159.0679 1.92
160.0758 C10H10NO+ 1 160.0757 0.62
172.0756 C11H10NO+ 1 172.0757 -0.23
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 2114.2 59
51.023 8645.1 241
52.0308 373.6 10
53.0022 3771.9 105
53.0386 9855.6 275
55.0178 1232.8 34
55.0543 3712.5 103
63.0229 1648 46
65.0386 14830.2 414
66.0465 896.2 25
67.0416 439.1 12
67.0542 1967.2 55
68.0131 518.5 14
75.0229 614.7 17
77.0385 5578.3 155
78.0339 585.9 16
78.0464 3626.4 101
79.0542 10841.7 303
80.0494 2088.3 58
81.0334 641.3 17
81.0573 458.7 12
81.0697 346 9
89.0387 3976.4 111
90.0466 522.8 14
91.0543 35727.6 999
92.0495 347.6 9
93.0701 643.5 17
94.0654 422.2 11
95.0492 18443.3 515
96.0444 686.5 19
97.0076 3131.3 87
102.0466 603.5 16
103.0542 7399.5 206
104.0495 3257.6 91
105.0448 12319.8 344
105.0699 4392.7 122
106.0652 2787.9 77
107.0491 1233.4 34
115.0543 14752.4 412
116.0496 1368.4 38
116.0622 1396 39
117.0574 11952.6 334
117.0699 2483.8 69
118.0652 12928.2 361
119.0491 372.6 10
127.0542 479.2 13
128.0495 1674.6 46
128.0621 8000.8 223
129.0699 2987.3 83
130.0651 2304.7 64
131.0492 1651 46
131.0732 507.7 14
131.0854 341.3 9
132.0445 699.1 19
132.0809 1983.5 55
133.0521 1304.6 36
134.0599 1861.2 52
141.07 733 20
143.0731 513 14
144.0442 492 13
144.0809 1400 39
145.0524 1582.2 44
145.0649 740.4 20
146.0601 23790.9 665
147.0678 2255.1 63
153.0703 430.9 12
154.0655 484.1 13
155.0603 1476.8 41
159.0682 1209 33
160.0758 7413.6 207
172.0756 698.9 19
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